N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide

C29H30N4O2S — CID 5274808

IUPACN-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide
SMILESO=C(CCNCc1ccc(-c2ccccc2)cc1)Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1
InChIInChI=1S/C29H30N4O2S/c34-27(16-17-30-19-20-10-12-22(13-11-20)21-6-2-1-3-7-21)31-24-14-15-25-26(18-24)36-29(32-25)33-28(35)23-8-4-5-9-23/h1-3,6-7,10-15,18,23,30H,4-5,8-9,16-17,19H2,(H,31,34)(H,32,33,35)
InChIKeyXZZBKAIDPAWXQU-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.21
Rot. Bonds9

About N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide

N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide (PubChem CID 5274808) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide
PubChem CID5274808
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide
SMILESO=C(CCNCc1ccc(-c2ccccc2)cc1)Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1
InChIInChI=1S/C29H30N4O2S/c34-27(16-17-30-19-20-10-12-22(13-11-20)21-6-2-1-3-7-21)31-24-14-15-25-26(18-24)36-29(32-25)33-28(35)23-8-4-5-9-23/h1-3,6-7,10-15,18,23,30H,4-5,8-9,16-17,19H2,(H,31,34)(H,32,33,35)
InChIKeyXZZBKAIDPAWXQU-UHFFFAOYSA-N
XLogP6.21
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide (CID 5274808) is N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide is O=C(CCNCc1ccc(-c2ccccc2)cc1)Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1.
What is the InChIKey of N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide?
The InChIKey is XZZBKAIDPAWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c34-27(16-17-30-19-20-10-12-22(13-11-20)21-6-2-1-3-7-21)31-24-14-15-25-26(18-24)36-29(32-25)33-28(35)23-8-4-5-9-23/h1-3,6-7,10-15,18,23,30H,4-5,8-9,16-17,19H2,(H,31,34)(H,32,33,35).
What are the key properties of N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide?
N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide has a molecular weight of 498.65 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[(4-phenylphenyl)methylamino]propanoylamino]-1,3-benzothiazol-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 5274808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).