N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

C20H26N4O2S3 — CID 121029882

IUPACN-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)N1CCCCCC1
InChIInChI=1S/C20H26N4O2S3/c25-16(24-11-5-1-2-6-12-24)14-28-19-23-22-18(29-19)21-17(26)20(9-3-4-10-20)15-8-7-13-27-15/h7-8,13H,1-6,9-12,14H2,(H,21,22,26)
InChIKeyFCCNEPKMWPMGOC-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.54
Rot. Bonds6

About N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide

N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (PubChem CID 121029882) has the molecular formula C20H26N4O2S3 and a molecular weight of 450.66 g/mol. Its IUPAC name is N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
PubChem CID121029882
Molecular FormulaC20H26N4O2S3
Molecular Weight450.66 g/mol
Exact Mass450.12
IUPAC NameN-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)N1CCCCCC1
InChIInChI=1S/C20H26N4O2S3/c25-16(24-11-5-1-2-6-12-24)14-28-19-23-22-18(29-19)21-17(26)20(9-3-4-10-20)15-8-7-13-27-15/h7-8,13H,1-6,9-12,14H2,(H,21,22,26)
InChIKeyFCCNEPKMWPMGOC-UHFFFAOYSA-N
XLogP4.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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CID 121029957
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029953
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 56766170
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121029924
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide
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CID 121029975
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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
The IUPAC name of N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide (CID 121029882) is N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)N1CCCCCC1.
What is the InChIKey of N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
The InChIKey is FCCNEPKMWPMGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S3/c25-16(24-11-5-1-2-6-12-24)14-28-19-23-22-18(29-19)21-17(26)20(9-3-4-10-20)15-8-7-13-27-15/h7-8,13H,1-6,9-12,14H2,(H,21,22,26).
What are the key properties of N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide has a molecular weight of 450.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-thiophen-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 121029882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).