5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C24H32ClN3O3S — CID 70982222

IUPAC5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C24H32ClN3O3S/c1-31-13-12-26-23(29)21(14-17-6-3-2-4-7-17)28-24(30)22-11-10-20(32-22)16-27-19-9-5-8-18(25)15-19/h5,8-11,15,17,21,27H,2-4,6-7,12-14,16H2,1H3,(H,26,29)(H,28,30)/t21-/m0/s1
InChIKeyDHSUZNKVALZDLX-NRFANRHFSA-N
MW478.06 g/mol
LogP4.84
Rot. Bonds11

About 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 70982222) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID70982222
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Name5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C24H32ClN3O3S/c1-31-13-12-26-23(29)21(14-17-6-3-2-4-7-17)28-24(30)22-11-10-20(32-22)16-27-19-9-5-8-18(25)15-19/h5,8-11,15,17,21,27H,2-4,6-7,12-14,16H2,1H3,(H,26,29)(H,28,30)/t21-/m0/s1
InChIKeyDHSUZNKVALZDLX-NRFANRHFSA-N
XLogP4.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 70982222) is 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is COCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(CNc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is DHSUZNKVALZDLX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-31-13-12-26-23(29)21(14-17-6-3-2-4-7-17)28-24(30)22-11-10-20(32-22)16-27-19-9-5-8-18(25)15-19/h5,8-11,15,17,21,27H,2-4,6-7,12-14,16H2,1H3,(H,26,29)(H,28,30)/t21-/m0/s1.
What are the key properties of 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 478.06 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)methyl]-N-[(2S)-3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70982222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).