2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C25H30FN5O2S — CID 72545610

IUPAC2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CC2CCCCC2)s1
InChIInChI=1S/C25H30FN5O2S/c26-21-9-7-20(8-10-21)17-31(23(32)15-19-5-2-1-3-6-19)25-29-16-22(34-25)24(33)28-11-4-13-30-14-12-27-18-30/h7-10,12,14,16,18-19H,1-6,11,13,15,17H2,(H,28,33)
InChIKeyCEKJULDMQJLSMA-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.80
Rot. Bonds10

About 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 72545610) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID72545610
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CC2CCCCC2)s1
InChIInChI=1S/C25H30FN5O2S/c26-21-9-7-20(8-10-21)17-31(23(32)15-19-5-2-1-3-6-19)25-29-16-22(34-25)24(33)28-11-4-13-30-14-12-27-18-30/h7-10,12,14,16,18-19H,1-6,11,13,15,17H2,(H,28,33)
InChIKeyCEKJULDMQJLSMA-UHFFFAOYSA-N
XLogP4.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
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 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 72545610) is 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)C(=O)CC2CCCCC2)s1.
What is the InChIKey of 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CEKJULDMQJLSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c26-21-9-7-20(8-10-21)17-31(23(32)15-19-5-2-1-3-6-19)25-29-16-22(34-25)24(33)28-11-4-13-30-14-12-27-18-30/h7-10,12,14,16,18-19H,1-6,11,13,15,17H2,(H,28,33).
What are the key properties of 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 72545610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).