[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone

C20H27N5O2S — CID 25386522

IUPAC[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@H]1CCCN(C(=O)c2cn(CCN3CCCCC3)nn2)C1
InChIInChI=1S/C20H27N5O2S/c26-19(18-7-5-13-28-18)16-6-4-10-24(14-16)20(27)17-15-25(22-21-17)12-11-23-8-2-1-3-9-23/h5,7,13,15-16H,1-4,6,8-12,14H2/t16-/m0/s1
InChIKeyRKUBJLJPEOFHBM-INIZCTEOSA-N
MW401.54 g/mol
LogP2.56
Rot. Bonds6

About [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone

[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 25386522) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
PubChem CID25386522
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@H]1CCCN(C(=O)c2cn(CCN3CCCCC3)nn2)C1
InChIInChI=1S/C20H27N5O2S/c26-19(18-7-5-13-28-18)16-6-4-10-24(14-16)20(27)17-15-25(22-21-17)12-11-23-8-2-1-3-9-23/h5,7,13,15-16H,1-4,6,8-12,14H2/t16-/m0/s1
InChIKeyRKUBJLJPEOFHBM-INIZCTEOSA-N
XLogP2.56
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42095787
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
[1-(2-piperidin-1-ylethyl)triazol-4-yl]-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 42098815
[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 74237771
[(3S)-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 126434812
[1-[3-(tetrazol-1-yl)propyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 135099465
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
1-[1-(2-aminoethyl)triazole-4-carbonyl]-N-methylpiperidine-3-carboxamide
CID 103195300
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 86905499
11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75100827

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone (CID 25386522) is [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@H]1CCCN(C(=O)c2cn(CCN3CCCCC3)nn2)C1.
What is the InChIKey of [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is RKUBJLJPEOFHBM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O2S/c26-19(18-7-5-13-28-18)16-6-4-10-24(14-16)20(27)17-15-25(22-21-17)12-11-23-8-2-1-3-9-23/h5,7,13,15-16H,1-4,6,8-12,14H2/t16-/m0/s1.
What are the key properties of [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone?
[(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 401.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 25386522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).