N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide

C23H24FN5O2S — CID 162658869

IUPACN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C23H24FN5O2S/c1-2-17(30)6-4-3-5-7-18(28-23(31)20-13-26-14-32-20)21-19(12-25)27-22(29-21)15-8-10-16(24)11-9-15/h8-11,13-14,18H,2-7H2,1H3,(H,27,29)(H,28,31)/t18-/m0/s1
InChIKeyCVDCDYPZZIBFOG-SFHVURJKSA-N
MW453.54 g/mol
LogP4.94
Rot. Bonds11

About N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide (PubChem CID 162658869) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
PubChem CID162658869
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C23H24FN5O2S/c1-2-17(30)6-4-3-5-7-18(28-23(31)20-13-26-14-32-20)21-19(12-25)27-22(29-21)15-8-10-16(24)11-9-15/h8-11,13-14,18H,2-7H2,1H3,(H,27,29)(H,28,31)/t18-/m0/s1
InChIKeyCVDCDYPZZIBFOG-SFHVURJKSA-N
XLogP4.94
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide (CID 162658869) is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CVDCDYPZZIBFOG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-2-17(30)6-4-3-5-7-18(28-23(31)20-13-26-14-32-20)21-19(12-25)27-22(29-21)15-8-10-16(24)11-9-15/h8-11,13-14,18H,2-7H2,1H3,(H,27,29)(H,28,31)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).