4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide

C29H35N5O3S — CID 42673301

IUPAC4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C29H35N5O3S/c1-29(2,3)31-28(37)34-16-14-33(15-17-34)24-13-12-22(30-26(35)25-11-8-18-38-25)19-23(24)27(36)32(4)20-21-9-6-5-7-10-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,30,35)(H,31,37)
InChIKeyGWNMUCFVWWXIMP-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.90
Rot. Bonds6

About 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide

4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide (PubChem CID 42673301) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
PubChem CID42673301
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Name4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C29H35N5O3S/c1-29(2,3)31-28(37)34-16-14-33(15-17-34)24-13-12-22(30-26(35)25-11-8-18-38-25)19-23(24)27(36)32(4)20-21-9-6-5-7-10-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,30,35)(H,31,37)
InChIKeyGWNMUCFVWWXIMP-UHFFFAOYSA-N
XLogP4.90
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42675329
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678677
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-5-(thiophene-2-carbonylamino)benzoic acid
CID 46363267
4-[2-(diethylcarbamoyl)-4-(thiophene-2-carbonylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42673267
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 42673221
4-[2-[benzyl(methyl)carbamoyl]-4-(furan-2-carbonylamino)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42673367
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]thiophene-2-carboxamide
CID 1066015
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42673345

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide (CID 42673301) is 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide is CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide?
The InChIKey is GWNMUCFVWWXIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-29(2,3)31-28(37)34-16-14-33(15-17-34)24-13-12-22(30-26(35)25-11-8-18-38-25)19-23(24)27(36)32(4)20-21-9-6-5-7-10-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,30,35)(H,31,37).
What are the key properties of 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide?
4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)carbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-N-tert-butylpiperazine-1-carboxamide is sourced from PubChem (CID 42673301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).