(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H18ClN3O3S2 — CID 95653680

IUPAC(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@@H]2CC(c3ccc(Cl)s3)=NO2)sc2c1CCCCC2
InChIInChI=1S/C18H18ClN3O3S2/c19-14-7-6-13(26-14)10-8-11(25-22-10)17(24)21-18-15(16(20)23)9-4-2-1-3-5-12(9)27-18/h6-7,11H,1-5,8H2,(H2,20,23)(H,21,24)/t11-/m0/s1
InChIKeyDDRDPDIMTXZZDR-NSHDSACASA-N
MW423.95 g/mol
LogP3.96
Rot. Bonds4

About (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 95653680) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID95653680
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC Name(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@@H]2CC(c3ccc(Cl)s3)=NO2)sc2c1CCCCC2
InChIInChI=1S/C18H18ClN3O3S2/c19-14-7-6-13(26-14)10-8-11(25-22-10)17(24)21-18-15(16(20)23)9-4-2-1-3-5-12(9)27-18/h6-7,11H,1-5,8H2,(H2,20,23)(H,21,24)/t11-/m0/s1
InChIKeyDDRDPDIMTXZZDR-NSHDSACASA-N
XLogP3.96
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158155
N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527538
3-(5-chlorothiophen-2-yl)-N-(1-methylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47061847
3-(5-chlorothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527226
3-(5-chlorothiophen-2-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55884214
(2R)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 41398081
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3320361
3-(5-chlorothiophen-2-yl)-N-(4-cyclopentylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51121190
3-(5-chlorothiophen-2-yl)-N-prop-2-ynyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47301490
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 95653680) is (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is NC(=O)c1c(NC(=O)[C@@H]2CC(c3ccc(Cl)s3)=NO2)sc2c1CCCCC2.
What is the InChIKey of (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DDRDPDIMTXZZDR-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c19-14-7-6-13(26-14)10-8-11(25-22-10)17(24)21-18-15(16(20)23)9-4-2-1-3-5-12(9)27-18/h6-7,11H,1-5,8H2,(H2,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 95653680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).