3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide

C17H15ClN2O2S — CID 35181456

IUPAC3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2noc(NC(=O)c3sc4ccccc4c3Cl)c2C1
InChIInChI=1S/C17H15ClN2O2S/c1-9-6-7-12-11(8-9)17(22-20-12)19-16(21)15-14(18)10-4-2-3-5-13(10)23-15/h2-5,9H,6-8H2,1H3,(H,19,21)/t9-/m1/s1
InChIKeyLUGYWNNZKBPJRG-SECBINFHSA-N
MW346.84 g/mol
LogP4.92
Rot. Bonds2

About 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 35181456) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID35181456
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1CCc2noc(NC(=O)c3sc4ccccc4c3Cl)c2C1
InChIInChI=1S/C17H15ClN2O2S/c1-9-6-7-12-11(8-9)17(22-20-12)19-16(21)15-14(18)10-4-2-3-5-13(10)23-15/h2-5,9H,6-8H2,1H3,(H,19,21)/t9-/m1/s1
InChIKeyLUGYWNNZKBPJRG-SECBINFHSA-N
XLogP4.92
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 41062814
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 41062815
3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 42279145
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]furan-2-carboxamide
CID 42280243
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-2-phenylacetamide
CID 35343063
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853148
N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]propanamide
CID 42279932
3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide
CID 6339960
5-fluoro-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
CID 17011809
5-fluoro-3-methyl-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzofuran-2-carboxamide
CID 40947130
5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
CID 43843020
7,8-dimethyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
CID 35131763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide (CID 35181456) is 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide is C[C@@H]1CCc2noc(NC(=O)c3sc4ccccc4c3Cl)c2C1.
What is the InChIKey of 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LUGYWNNZKBPJRG-SECBINFHSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-9-6-7-12-11(8-9)17(22-20-12)19-16(21)15-14(18)10-4-2-3-5-13(10)23-15/h2-5,9H,6-8H2,1H3,(H,19,21)/t9-/m1/s1.
What are the key properties of 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35181456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).