(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C18H31N5OS — CID 95140201

IUPAC(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(CC2CCNCC2)n1C)C(=O)NC1CCCC1
InChIInChI=1S/C18H31N5OS/c1-3-15(17(24)20-14-6-4-5-7-14)25-18-22-21-16(23(18)2)12-13-8-10-19-11-9-13/h13-15,19H,3-12H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeySEBLRBUBNSXOID-HNNXBMFYSA-N
MW365.55 g/mol
LogP2.29
Rot. Bonds7

About (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 95140201) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID95140201
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(CC2CCNCC2)n1C)C(=O)NC1CCCC1
InChIInChI=1S/C18H31N5OS/c1-3-15(17(24)20-14-6-4-5-7-14)25-18-22-21-16(23(18)2)12-13-8-10-19-11-9-13/h13-15,19H,3-12H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeySEBLRBUBNSXOID-HNNXBMFYSA-N
XLogP2.29
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 95140201) is (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC[C@H](Sc1nnc(CC2CCNCC2)n1C)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is SEBLRBUBNSXOID-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-3-15(17(24)20-14-6-4-5-7-14)25-18-22-21-16(23(18)2)12-13-8-10-19-11-9-13/h13-15,19H,3-12H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
(2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 365.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 95140201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).