N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide

C27H29N5O2S — CID 90149248

IUPACN-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C27H29N5O2S/c1-28-25(33)11-7-3-6-10-22(32-27(34)24-17-29-18-35-24)26-30-16-23(31-26)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2,4-5,8-9,12-18,22H,3,6-7,10-11H2,1H3,(H,28,33)(H,30,31)(H,32,34)/t22-/m0/s1
InChIKeyAVLDRTSLBWHKLU-QFIPXVFZSA-N
MW487.63 g/mol
LogP5.37
Rot. Bonds11

About N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (PubChem CID 90149248) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
PubChem CID90149248
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C27H29N5O2S/c1-28-25(33)11-7-3-6-10-22(32-27(34)24-17-29-18-35-24)26-30-16-23(31-26)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2,4-5,8-9,12-18,22H,3,6-7,10-11H2,1H3,(H,28,33)(H,30,31)(H,32,34)/t22-/m0/s1
InChIKeyAVLDRTSLBWHKLU-QFIPXVFZSA-N
XLogP5.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.37
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-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (CID 90149248) is N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is AVLDRTSLBWHKLU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-28-25(33)11-7-3-6-10-22(32-27(34)24-17-29-18-35-24)26-30-16-23(31-26)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2,4-5,8-9,12-18,22H,3,6-7,10-11H2,1H3,(H,28,33)(H,30,31)(H,32,34)/t22-/m0/s1.
What are the key properties of N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90149248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).