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Chemical ID: 4099681

Chemical ID:

4099681

Name [?]:

1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine

SMILES [?]:

c1ccc(cc1)c2nnc(s2)N3CCCCC3

InChi [?]:

InChI=1/C13H15N3S/c1-3-7-11(8-4-1)12-14-15-13(17-12)16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-10H2

InChi Info:

AuxInfo=1/0/N:1,15,2,6,14,16,3,5,13,17,4,7,10,8,9,12,11/E:(3,4)(5,6)(7,8)(9,10)/rA:17nCCCCCCCNNCSNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.47237
Area:	427.343
Solvation:	-1.2112
Coulombic:	-14.7592

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	245.344
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.28
LogP (Chemaxon):	3.25

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