[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C19H27N5OS — CID 72920446

IUPAC[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)s1
InChIInChI=1S/C19H27N5OS/c1-14-5-6-16(26-14)19(25)24-11-7-15(8-12-24)18-21-20-17(22(18)2)13-23-9-3-4-10-23/h5-6,15H,3-4,7-13H2,1-2H3
InChIKeyNPLDJJMYILDUMI-UHFFFAOYSA-N
MW373.53 g/mol
LogP2.80
Rot. Bonds4

About [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 72920446) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID72920446
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)s1
InChIInChI=1S/C19H27N5OS/c1-14-5-6-16(26-14)19(25)24-11-7-15(8-12-24)18-21-20-17(22(18)2)13-23-9-3-4-10-23/h5-6,15H,3-4,7-13H2,1-2H3
InChIKeyNPLDJJMYILDUMI-UHFFFAOYSA-N
XLogP2.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 72911209
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
(3-hydroxy-2-pyridinyl)-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72917230
1-methyl-4-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]pyridin-2-one
CID 72927664
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 72916711
4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 70753601
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pentan-1-one
CID 72864159
[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 72908429
(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134698674
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70731934

Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 72920446) is [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)s1.
What is the InChIKey of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is NPLDJJMYILDUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-5-6-16(26-14)19(25)24-11-7-15(8-12-24)18-21-20-17(22(18)2)13-23-9-3-4-10-23/h5-6,15H,3-4,7-13H2,1-2H3.
What are the key properties of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 373.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 72920446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).