N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide

C38H44N6O9S — CID 118175328

IUPACN-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](NC(=O)N3CC(N4CCC(N5CCOCC5)CC4)C3)(c3cc(OC)ccc3OC)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C38H44N6O9S/c1-49-28-6-9-33(51-3)31(20-28)38(40-37(46)43-23-27(24-43)41-13-11-26(12-14-41)42-15-17-53-18-16-42)30-19-25(22-39)5-8-32(30)44(36(38)45)54(47,48)35-10-7-29(50-2)21-34(35)52-4/h5-10,19-21,26-27H,11-18,23-24H2,1-4H3,(H,40,46)/t38-/m0/s1
InChIKeyZDOBIGNFIBZGAK-LHEWISCISA-N
MW760.87 g/mol
LogP2.76
Rot. Bonds10

About N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide

N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide (PubChem CID 118175328) has the molecular formula C38H44N6O9S and a molecular weight of 760.87 g/mol. Its IUPAC name is N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide
PubChem CID118175328
Molecular FormulaC38H44N6O9S
Molecular Weight760.87 g/mol
Exact Mass760.29
IUPAC NameN-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](NC(=O)N3CC(N4CCC(N5CCOCC5)CC4)C3)(c3cc(OC)ccc3OC)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C38H44N6O9S/c1-49-28-6-9-33(51-3)31(20-28)38(40-37(46)43-23-27(24-43)41-13-11-26(12-14-41)42-15-17-53-18-16-42)30-19-25(22-39)5-8-32(30)44(36(38)45)54(47,48)35-10-7-29(50-2)21-34(35)52-4/h5-10,19-21,26-27H,11-18,23-24H2,1-4H3,(H,40,46)/t38-/m0/s1
InChIKeyZDOBIGNFIBZGAK-LHEWISCISA-N
XLogP2.76
TPSA163.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide
CID 118173742
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-[3-(oxetan-3-yl)azetidin-1-yl]piperidin-1-yl]azetidine-1-carboxamide
CID 118175380
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175353
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175389
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-oxopiperidin-1-yl)azetidine-1-carboxamide
CID 118175372
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxamide;N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 90421847
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 67160560
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-[oxetan-3-yl(propyl)amino]piperidin-1-yl]azetidine-1-carboxamide
CID 118175422
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-oxopiperidin-1-yl)azetidine-1-carboxamide
CID 118173733
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidine-1-carboxamide;N-[(3S)-5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 126503760
N-[1-(2,4-dimethoxyphenyl)sulfonyl-5-methoxy-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide;dihydrochloride
CID 11498696
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514137

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide?
The IUPAC name of N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide (CID 118175328) is N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide?
The canonical SMILES for N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)[C@@](NC(=O)N3CC(N4CCC(N5CCOCC5)CC4)C3)(c3cc(OC)ccc3OC)c3cc(C#N)ccc32)c(OC)c1.
What is the InChIKey of N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide?
The InChIKey is ZDOBIGNFIBZGAK-LHEWISCISA-N. The full InChI is InChI=1S/C38H44N6O9S/c1-49-28-6-9-33(51-3)31(20-28)38(40-37(46)43-23-27(24-43)41-13-11-26(12-14-41)42-15-17-53-18-16-42)30-19-25(22-39)5-8-32(30)44(36(38)45)54(47,48)35-10-7-29(50-2)21-34(35)52-4/h5-10,19-21,26-27H,11-18,23-24H2,1-4H3,(H,40,46)/t38-/m0/s1.
What are the key properties of N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide?
N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide has a molecular weight of 760.87 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide is sourced from PubChem (CID 118175328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).