2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide

C28H29N3OS — CID 138747738

IUPAC2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCNCCCCNC(=O)c1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H29N3OS/c1-29-19-11-12-20-30-27(32)26-25(23-17-9-4-10-18-23)31-28(33-26)24(21-13-5-2-6-14-21)22-15-7-3-8-16-22/h2-10,13-18,24,29H,11-12,19-20H2,1H3,(H,30,32)
InChIKeyPEZAJONXBVYPQM-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.72
Rot. Bonds10

About 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide

2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 138747738) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide
PubChem CID138747738
Molecular FormulaC28H29N3OS
Molecular Weight455.63 g/mol
Exact Mass455.20
IUPAC Name2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide
SMILESCNCCCCNC(=O)c1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H29N3OS/c1-29-19-11-12-20-30-27(32)26-25(23-17-9-4-10-18-23)31-28(33-26)24(21-13-5-2-6-14-21)22-15-7-3-8-16-22/h2-10,13-18,24,29H,11-12,19-20H2,1H3,(H,30,32)
InChIKeyPEZAJONXBVYPQM-UHFFFAOYSA-N
XLogP5.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide (CID 138747738) is 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide is CNCCCCNC(=O)c1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is PEZAJONXBVYPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-29-19-11-12-20-30-27(32)26-25(23-17-9-4-10-18-23)31-28(33-26)24(21-13-5-2-6-14-21)22-15-7-3-8-16-22/h2-10,13-18,24,29H,11-12,19-20H2,1H3,(H,30,32).
What are the key properties of 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide?
2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 455.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[4-(methylamino)butyl]-4-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138747738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).