N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C15H20N4O2S2 — CID 99716987

IUPACN-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCO[C@@H]1CCC[C@@H]1NC(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S2/c1-21-11-5-2-4-10(11)16-13(20)7-8-19-14(17-18-15(19)22)12-6-3-9-23-12/h3,6,9-11H,2,4-5,7-8H2,1H3,(H,16,20)(H,18,22)/t10-,11+/m0/s1
InChIKeyQFLUOQVLRHDSTE-WDEREUQCSA-N
MW352.49 g/mol
LogP2.74
Rot. Bonds6

About N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 99716987) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID99716987
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC NameN-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCO[C@@H]1CCC[C@@H]1NC(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S2/c1-21-11-5-2-4-10(11)16-13(20)7-8-19-14(17-18-15(19)22)12-6-3-9-23-12/h3,6,9-11H,2,4-5,7-8H2,1H3,(H,16,20)(H,18,22)/t10-,11+/m0/s1
InChIKeyQFLUOQVLRHDSTE-WDEREUQCSA-N
XLogP2.74
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)propanamide
CID 102559733
N-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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N-[(1R,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
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N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
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3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiolan-2-ylmethyl)propanamide
CID 119033103
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CID 18121181
N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 99716987) is N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CO[C@@H]1CCC[C@@H]1NC(=O)CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is QFLUOQVLRHDSTE-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-21-11-5-2-4-10(11)16-13(20)7-8-19-14(17-18-15(19)22)12-6-3-9-23-12/h3,6,9-11H,2,4-5,7-8H2,1H3,(H,16,20)(H,18,22)/t10-,11+/m0/s1.
What are the key properties of N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 352.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 99716987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).