N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C27H32N4O2S — CID 41083263

IUPACN-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N4O2S/c1-20(2)25(29-26(32)24-9-6-18-34-24)27(33)28-22-10-12-23(13-11-22)31-16-14-30(15-17-31)19-21-7-4-3-5-8-21/h3-13,18,20,25H,14-17,19H2,1-2H3,(H,28,33)(H,29,32)/t25-/m0/s1
InChIKeyUSSURZRSYXXNRT-VWLOTQADSA-N
MW476.65 g/mol
LogP4.46
Rot. Bonds8

About N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 41083263) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID41083263
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC NameN-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N4O2S/c1-20(2)25(29-26(32)24-9-6-18-34-24)27(33)28-22-10-12-23(13-11-22)31-16-14-30(15-17-31)19-21-7-4-3-5-8-21/h3-13,18,20,25H,14-17,19H2,1-2H3,(H,28,33)(H,29,32)/t25-/m0/s1
InChIKeyUSSURZRSYXXNRT-VWLOTQADSA-N
XLogP4.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.46
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-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
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CID 46669254
N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 7341667
N-[(2S)-3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]thiophene-2-carboxamide
CID 8748790
N-[(1R,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181337
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CID 3245545
N-[(1S,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181343
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55484698
2-acetamido-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methylbutanamide
CID 46807379
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724682
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 41083263) is N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is USSURZRSYXXNRT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-20(2)25(29-26(32)24-9-6-18-34-24)27(33)28-22-10-12-23(13-11-22)31-16-14-30(15-17-31)19-21-7-4-3-5-8-21/h3-13,18,20,25H,14-17,19H2,1-2H3,(H,28,33)(H,29,32)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-benzylpiperazin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 41083263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).