1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

C18H23N5O2S2 — CID 56512711

IUPAC1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)C2CCC2)CC1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C18H23N5O2S2/c1-12(23-15(19-20-18(23)26)14-6-3-11-27-14)16(24)21-7-9-22(10-8-21)17(25)13-4-2-5-13/h3,6,11-13H,2,4-5,7-10H2,1H3,(H,20,26)
InChIKeyCJVIUBPVQNINPS-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 56512711) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
PubChem CID56512711
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Name1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)C2CCC2)CC1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C18H23N5O2S2/c1-12(23-15(19-20-18(23)26)14-6-3-11-27-14)16(24)21-7-9-22(10-8-21)17(25)13-4-2-5-13/h3,6,11-13H,2,4-5,7-10H2,1H3,(H,20,26)
InChIKeyCJVIUBPVQNINPS-UHFFFAOYSA-N
XLogP2.70
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 86906379
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99629136
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129136
2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)propanamide
CID 102559730
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2R)-N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99616704
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 56512711) is 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is CC(C(=O)N1CCN(C(=O)C2CCC2)CC1)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is CJVIUBPVQNINPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-12(23-15(19-20-18(23)26)14-6-3-11-27-14)16(24)21-7-9-22(10-8-21)17(25)13-4-2-5-13/h3,6,11-13H,2,4-5,7-10H2,1H3,(H,20,26).
What are the key properties of 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 405.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 56512711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).