N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide

C23H25N3O2S — CID 72703483

IUPACN-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
SMILESO=C(N[C@@H](Cc1csc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIInChI=1S/C23H25N3O2S/c27-22(16-6-2-1-3-7-16)26-20(23(28)25-18-10-12-24-13-11-18)14-17-15-29-21-9-5-4-8-19(17)21/h4-5,8-13,15-16,20H,1-3,6-7,14H2,(H,26,27)(H,24,25,28)/t20-/m0/s1
InChIKeyKNILPWHAWIJUNA-FQEVSTJZSA-N
MW407.54 g/mol
LogP4.54
Rot. Bonds6

About N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide

N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide (PubChem CID 72703483) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
PubChem CID72703483
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide
SMILESO=C(N[C@@H](Cc1csc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1
InChIInChI=1S/C23H25N3O2S/c27-22(16-6-2-1-3-7-16)26-20(23(28)25-18-10-12-24-13-11-18)14-17-15-29-21-9-5-4-8-19(17)21/h4-5,8-13,15-16,20H,1-3,6-7,14H2,(H,26,27)(H,24,25,28)/t20-/m0/s1
InChIKeyKNILPWHAWIJUNA-FQEVSTJZSA-N
XLogP4.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Relamorelin
CID 44251769
Benzo[b]thiophen-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606339
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960483
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960486
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(2-pyridin-2-ylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960487
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-6-(thiophen-2-yl)nicotinamide
CID 46900403
4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide
CID 71450426
RM-131
CID 85364156
Cathepsin Inhibitor, Column 6 Row 1
CID 71463537
Cathepsin Inhibitor, Column 6 Row 2
CID 71463538
Cathepsin Inhibitor, Column 6 Row 3
CID 71463539
N-Cyclohexyl-2-[(3,4-dimethyl-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-2-pyridin-2-yl-acetamide
CID 3191141

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide (CID 72703483) is N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide is O=C(N[C@@H](Cc1csc2ccccc12)C(=O)Nc1ccncc1)C1CCCCC1.
What is the InChIKey of N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
The InChIKey is KNILPWHAWIJUNA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-22(16-6-2-1-3-7-16)26-20(23(28)25-18-10-12-24-13-11-18)14-17-15-29-21-9-5-4-8-19(17)21/h4-5,8-13,15-16,20H,1-3,6-7,14H2,(H,26,27)(H,24,25,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide?
N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1-benzothiophen-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 72703483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).