N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

C23H27ClN2O4S — CID 26346233

IUPACN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
SMILESC=C(Cl)COc1cc(CN(C(=O)c2ccc(C)s2)[C@H]2CCCCNC2=O)ccc1OC
InChIInChI=1S/C23H27ClN2O4S/c1-15(24)14-30-20-12-17(8-9-19(20)29-3)13-26(18-6-4-5-11-25-22(18)27)23(28)21-10-7-16(2)31-21/h7-10,12,18H,1,4-6,11,13-14H2,2-3H3,(H,25,27)/t18-/m0/s1
InChIKeyFNPMNGHHABDSJO-SFHVURJKSA-N
MW463.00 g/mol
LogP4.51
Rot. Bonds8

About N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide (PubChem CID 26346233) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
PubChem CID26346233
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC NameN-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
SMILESC=C(Cl)COc1cc(CN(C(=O)c2ccc(C)s2)[C@H]2CCCCNC2=O)ccc1OC
InChIInChI=1S/C23H27ClN2O4S/c1-15(24)14-30-20-12-17(8-9-19(20)29-3)13-26(18-6-4-5-11-25-22(18)27)23(28)21-10-7-16(2)31-21/h7-10,12,18H,1,4-6,11,13-14H2,2-3H3,(H,25,27)/t18-/m0/s1
InChIKeyFNPMNGHHABDSJO-SFHVURJKSA-N
XLogP4.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42466726
5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide
CID 42440843
N-cyclopropyl-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-5-methylthiophene-2-carboxamide
CID 26275149
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
CID 42702110
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
CID 45189926
2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26336442
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11155557
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
CID 11420739

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide (CID 26346233) is N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide is C=C(Cl)COc1cc(CN(C(=O)c2ccc(C)s2)[C@H]2CCCCNC2=O)ccc1OC.
What is the InChIKey of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
The InChIKey is FNPMNGHHABDSJO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-15(24)14-30-20-12-17(8-9-19(20)29-3)13-26(18-6-4-5-11-25-22(18)27)23(28)21-10-7-16(2)31-21/h7-10,12,18H,1,4-6,11,13-14H2,2-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide?
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide has a molecular weight of 463.00 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 26346233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).