N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide

C27H28N2O2S — CID 75533693

IUPACN-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccccc1C1CC(N(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C2CC2)C1
InChIInChI=1S/C27H28N2O2S/c1-18-5-2-3-6-24(18)21-15-23(16-21)29(22-12-13-22)27(31)20-10-8-19(9-11-20)17-28-26(30)25-7-4-14-32-25/h2-11,14,21-23H,12-13,15-17H2,1H3,(H,28,30)
InChIKeyJHVHSKGDTADEQT-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.54
Rot. Bonds7

About N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide

N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 75533693) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID75533693
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC NameN-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccccc1C1CC(N(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C2CC2)C1
InChIInChI=1S/C27H28N2O2S/c1-18-5-2-3-6-24(18)21-15-23(16-21)29(22-12-13-22)27(31)20-10-8-19(9-11-20)17-28-26(30)25-7-4-14-32-25/h2-11,14,21-23H,12-13,15-17H2,1H3,(H,28,30)
InChIKeyJHVHSKGDTADEQT-UHFFFAOYSA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 75533693) is N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide is Cc1ccccc1C1CC(N(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)C2CC2)C1.
What is the InChIKey of N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JHVHSKGDTADEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18-5-2-3-6-24(18)21-15-23(16-21)29(22-12-13-22)27(31)20-10-8-19(9-11-20)17-28-26(30)25-7-4-14-32-25/h2-11,14,21-23H,12-13,15-17H2,1H3,(H,28,30).
What are the key properties of N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclopropyl-[3-(2-methylphenyl)cyclobutyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 75533693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).