N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

C14H23N5OS2 — CID 119788252

IUPACN-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CSCCS2)nnn1C1CCNCC1
InChIInChI=1S/C14H23N5OS2/c1-10-13(14(20)16-8-12-9-21-6-7-22-12)17-18-19(10)11-2-4-15-5-3-11/h11-12,15H,2-9H2,1H3,(H,16,20)
InChIKeyUYWZZUBCXKJXOB-UHFFFAOYSA-N
MW341.51 g/mol
LogP1.09
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119788252) has the molecular formula C14H23N5OS2 and a molecular weight of 341.51 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119788252
Molecular FormulaC14H23N5OS2
Molecular Weight341.51 g/mol
Exact Mass341.13
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CSCCS2)nnn1C1CCNCC1
InChIInChI=1S/C14H23N5OS2/c1-10-13(14(20)16-8-12-9-21-6-7-22-12)17-18-19(10)11-2-4-15-5-3-11/h11-12,15H,2-9H2,1H3,(H,16,20)
InChIKeyUYWZZUBCXKJXOB-UHFFFAOYSA-N
XLogP1.09
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 119788252) is N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is Cc1c(C(=O)NCC2CSCCS2)nnn1C1CCNCC1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is UYWZZUBCXKJXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS2/c1-10-13(14(20)16-8-12-9-21-6-7-22-12)17-18-19(10)11-2-4-15-5-3-11/h11-12,15H,2-9H2,1H3,(H,16,20).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-(1,4-dithian-2-ylmethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 341.51 g/mol, XLogP of 1.09, 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)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119788252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).