ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6001399

Chemical ID:

6001399

Name [?]:

N-[(5-methylthiazol-2-yl)carbamoylmethyl]-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1ncc(s1)C)C(=O)c2ccccc2

InChi [?]:

InChI=1/C16H19N3O2S/c1-3-9-19(15(21)13-7-5-4-6-8-13)11-14(20)18-16-17-10-12(2)22-16/h4-8,10H,3,9,11H2,1-2H3,(H,17,18,20)

InChi Info:

AuxInfo=1/1/N:1,14,2,20,19,21,18,22,3,11,5,12,17,6,15,9,10,8,4,7,16,13/E:(5,6)(7,8)/rA:22nCCCNCCONCNCCSCCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s4;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.20638
Area:	527.597
Solvation:	-3.98353
Coulombic:	-43.279

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	317.407
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.51
LogP (Chemaxon):	2.34

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value