5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide

C22H28N2O3S — CID 42440843

IUPAC5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N(Cc2ccc(OC(C)C)cc2)[C@H]2CCCCNC2=O)s1
InChIInChI=1S/C22H28N2O3S/c1-15(2)27-18-10-8-17(9-11-18)14-24(19-6-4-5-13-23-21(19)25)22(26)20-12-7-16(3)28-20/h7-12,15,19H,4-6,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyMDAWMIIKJGYVKE-IBGZPJMESA-N
MW400.54 g/mol
LogP4.15
Rot. Bonds6

About 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide

5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 42440843) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID42440843
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)N(Cc2ccc(OC(C)C)cc2)[C@H]2CCCCNC2=O)s1
InChIInChI=1S/C22H28N2O3S/c1-15(2)27-18-10-8-17(9-11-18)14-24(19-6-4-5-13-23-21(19)25)22(26)20-12-7-16(3)28-20/h7-12,15,19H,4-6,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyMDAWMIIKJGYVKE-IBGZPJMESA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 26402336
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 26346233
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 5150826
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
N-cyclopropyl-N-[[4-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-5-methylthiophene-2-carboxamide
CID 42461386
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-methylthiophene-2-carboxamide
CID 78814368
N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
CID 42699388
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25325962
N-(2-oxoazepan-3-yl)-3-phenyl-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 42699992
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 42342607
3-cyclopentyl-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 42699394

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide (CID 42440843) is 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide is Cc1ccc(C(=O)N(Cc2ccc(OC(C)C)cc2)[C@H]2CCCCNC2=O)s1.
What is the InChIKey of 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is MDAWMIIKJGYVKE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15(2)27-18-10-8-17(9-11-18)14-24(19-6-4-5-13-23-21(19)25)22(26)20-12-7-16(3)28-20/h7-12,15,19H,4-6,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide?
5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).