(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one

C18H21ClN4O2S2 — CID 40818789

IUPAC(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCC(C)Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)s1
InChIInChI=1S/C18H21ClN4O2S2/c1-11(2)20-17-21-22-18(27-17)26-14-5-3-4-10-23(16(14)25)15(24)12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyFPZSXGWGKISBMZ-CQSZACIVSA-N
MW424.98 g/mol
LogP4.33
Rot. Bonds5

About (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one

(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 40818789) has the molecular formula C18H21ClN4O2S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID40818789
Molecular FormulaC18H21ClN4O2S2
Molecular Weight424.98 g/mol
Exact Mass424.08
IUPAC Name(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCC(C)Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)s1
InChIInChI=1S/C18H21ClN4O2S2/c1-11(2)20-17-21-22-18(27-17)26-14-5-3-4-10-23(16(14)25)15(24)12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyFPZSXGWGKISBMZ-CQSZACIVSA-N
XLogP4.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one with MolForge

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
CID 24599748
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 24597690
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 41146670
1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24607862
1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 16536101

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one (CID 40818789) is (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is CC(C)Nc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)s1.
What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is FPZSXGWGKISBMZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21ClN4O2S2/c1-11(2)20-17-21-22-18(27-17)26-14-5-3-4-10-23(16(14)25)15(24)12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one?
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 424.98 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 40818789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).