ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6001450

Chemical ID:

6001450

Name [?]:

2-(allyl-(benzylcarbamoyl)amino)-N-(4-methylthiazol-2-yl)-acetamide

SMILES [?]:

Cc1csc(n1)NC(=O)CN(CC=C)C(=O)NCc2ccccc2

InChi [?]:

InChI=1/C17H20N4O2S/c1-3-9-21(11-15(22)20-16-19-13(2)12-24-16)17(23)18-10-14-7-5-4-6-8-14/h3-8,12H,1,9-11H2,2H3,(H,18,23)(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:14,1,13,22,21,23,20,24,12,18,10,3,2,19,8,5,15,17,6,7,11,9,16,4/E:(5,6)(7,8)/rA:24nCCCSCNNCOCNCCCCONCCCCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;d13;s11;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₄O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4283
Area:	572.419
Solvation:	-3.88216
Coulombic:	-58.1329

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	344.432
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.68
LogP (Chemaxon):	2.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value