N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide

C25H28ClN3O2S — CID 93128947

IUPACN-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C25H28ClN3O2S/c1-5-17(2)29(25(31)23-11-8-14-32-23)16-18-15-19(12-13-22(18)28(3)4)27-24(30)20-9-6-7-10-21(20)26/h6-15,17H,5,16H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyJFOLMINZGNPMTN-KRWDZBQOSA-N
MW470.04 g/mol
LogP6.16
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide

N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 93128947) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
PubChem CID93128947
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC NameN-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1cccs1
InChIInChI=1S/C25H28ClN3O2S/c1-5-17(2)29(25(31)23-11-8-14-32-23)16-18-15-19(12-13-22(18)28(3)4)27-24(30)20-9-6-7-10-21(20)26/h6-15,17H,5,16H2,1-4H3,(H,27,30)/t17-/m0/s1
InChIKeyJFOLMINZGNPMTN-KRWDZBQOSA-N
XLogP6.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
CID 93128214
N-[3-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128986
2-chloro-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93128597
N-[3-[[cyclopropyl(2-phenylbutanoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 42817212
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide (CID 93128947) is N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide is CC[C@H](C)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1cccs1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JFOLMINZGNPMTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-5-17(2)29(25(31)23-11-8-14-32-23)16-18-15-19(12-13-22(18)28(3)4)27-24(30)20-9-6-7-10-21(20)26/h6-15,17H,5,16H2,1-4H3,(H,27,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide?
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 470.04 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 93128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).