N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide

C13H21N5OS2 — CID 115739489

IUPACN-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESO=C(NCC1CSCCS1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C13H21N5OS2/c19-13(15-7-11-9-20-5-6-21-11)12-8-18(17-16-12)10-1-3-14-4-2-10/h8,10-11,14H,1-7,9H2,(H,15,19)
InChIKeyQULYOPBINVQVJV-UHFFFAOYSA-N
MW327.48 g/mol
LogP0.78
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide

N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 115739489) has the molecular formula C13H21N5OS2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID115739489
Molecular FormulaC13H21N5OS2
Molecular Weight327.48 g/mol
Exact Mass327.12
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESO=C(NCC1CSCCS1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C13H21N5OS2/c19-13(15-7-11-9-20-5-6-21-11)12-8-18(17-16-12)10-1-3-14-4-2-10/h8,10-11,14H,1-7,9H2,(H,15,19)
InChIKeyQULYOPBINVQVJV-UHFFFAOYSA-N
XLogP0.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclobutylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119724139
N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119788252
N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 125118838
N-(cyclohexylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672522
1-piperidin-4-yl-N-(2-thiomorpholin-4-ylethyl)triazole-4-carboxamide
CID 119853614
N-[(3-hydroxycyclopentyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 106134225
1-piperidin-4-yl-N-prop-2-ynyltriazole-4-carboxamide
CID 63283381
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
N-(2-cyclohexylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119725715
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
N-(6-hydroxyhexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 107842557

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide (CID 115739489) is N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide is O=C(NCC1CSCCS1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is QULYOPBINVQVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS2/c19-13(15-7-11-9-20-5-6-21-11)12-8-18(17-16-12)10-1-3-14-4-2-10/h8,10-11,14H,1-7,9H2,(H,15,19).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide?
N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 327.48 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 115739489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).