N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide

C21H28N2O2S — CID 96530075

IUPACN-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1ccccc1[C@H](NC(=O)CCCNC(=O)c1ccsc1)C(C)(C)C
InChIInChI=1S/C21H28N2O2S/c1-15-8-5-6-9-17(15)19(21(2,3)4)23-18(24)10-7-12-22-20(25)16-11-13-26-14-16/h5-6,8-9,11,13-14,19H,7,10,12H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyDXXKKVANNKQEQG-IBGZPJMESA-N
MW372.53 g/mol
LogP4.47
Rot. Bonds7

About N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 96530075) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID96530075
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1ccccc1[C@H](NC(=O)CCCNC(=O)c1ccsc1)C(C)(C)C
InChIInChI=1S/C21H28N2O2S/c1-15-8-5-6-9-17(15)19(21(2,3)4)23-18(24)10-7-12-22-20(25)16-11-13-26-14-16/h5-6,8-9,11,13-14,19H,7,10,12H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyDXXKKVANNKQEQG-IBGZPJMESA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 43043343
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18161073
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 120701095
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
(E)-2-[4-(thiophene-3-carbonylamino)butanoylamino]hex-4-enoic acid
CID 120693161

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 96530075) is N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide is Cc1ccccc1[C@H](NC(=O)CCCNC(=O)c1ccsc1)C(C)(C)C.
What is the InChIKey of N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is DXXKKVANNKQEQG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-8-5-6-9-17(15)19(21(2,3)4)23-18(24)10-7-12-22-20(25)16-11-13-26-14-16/h5-6,8-9,11,13-14,19H,7,10,12H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1.
What are the key properties of N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 372.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 96530075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).