N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C22H29N3O5S2 — CID 69180107

IUPACN-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCCN(S(C)(=O)=O)CC1=O
InChIInChI=1S/C22H29N3O5S2/c1-14(2)11-17(24-22(28)20-12-15-7-4-5-9-19(15)31-20)21(27)23-16-8-6-10-25(13-18(16)26)32(3,29)30/h4-5,7,9,12,14,16-17H,6,8,10-11,13H2,1-3H3,(H,23,27)(H,24,28)/t16?,17-/m0/s1
InChIKeyQQKRPBZUGJWXHD-DJNXLDHESA-N
MW479.62 g/mol
LogP2.16
Rot. Bonds7

About N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 69180107) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID69180107
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC NameN-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCCN(S(C)(=O)=O)CC1=O
InChIInChI=1S/C22H29N3O5S2/c1-14(2)11-17(24-22(28)20-12-15-7-4-5-9-19(15)31-20)21(27)23-16-8-6-10-25(13-18(16)26)32(3,29)30/h4-5,7,9,12,14,16-17H,6,8,10-11,13H2,1-3H3,(H,23,27)(H,24,28)/t16?,17-/m0/s1
InChIKeyQQKRPBZUGJWXHD-DJNXLDHESA-N
XLogP2.16
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199359
N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
CID 91386893
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 69309759
N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 59045811
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244
N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 59045864
N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide
CID 59045815

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 69180107) is N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCCN(S(C)(=O)=O)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is QQKRPBZUGJWXHD-DJNXLDHESA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-14(2)11-17(24-22(28)20-12-15-7-4-5-9-19(15)31-20)21(27)23-16-8-6-10-25(13-18(16)26)32(3,29)30/h4-5,7,9,12,14,16-17H,6,8,10-11,13H2,1-3H3,(H,23,27)(H,24,28)/t16?,17-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69180107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).