N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C23H23N3O2S — CID 56556230

IUPACN-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)cc2)C1
InChIInChI=1S/C23H23N3O2S/c1-16-11-12-26(15-16)20-9-7-18(8-10-20)24-22(27)17-4-2-5-19(14-17)25-23(28)21-6-3-13-29-21/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyBKNMNZHMHFPWNR-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.10
Rot. Bonds5

About N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 56556230) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID56556230
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)cc2)C1
InChIInChI=1S/C23H23N3O2S/c1-16-11-12-26(15-16)20-9-7-18(8-10-20)24-22(27)17-4-2-5-19(14-17)25-23(28)21-6-3-13-29-21/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyBKNMNZHMHFPWNR-UHFFFAOYSA-N
XLogP5.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
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-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[3-[(2-methyl-4-pyrrolidin-1-ylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46563897
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 56557476
3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559304
N-[3-[[4-(morpholin-4-ylmethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 78804636
N-[3-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 37121591
N-[6-[4-(4-methylpiperidin-1-yl)anilino]-3-pyridinyl]thiophene-2-carboxamide
CID 113021087
N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide
CID 123877444
N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119563326
N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 33027717
N-[3-[(4-ethylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18140938
N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
CID 67113207

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 56556230) is N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is CC1CCN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)cc2)C1.
What is the InChIKey of N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is BKNMNZHMHFPWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-16-11-12-26(15-16)20-9-7-18(8-10-20)24-22(27)17-4-2-5-19(14-17)25-23(28)21-6-3-13-29-21/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 56556230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).