2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide

C23H28FN5O2S — CID 71117911

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide
SMILESCc1nn(C)cc1CN(Cc1ccc(F)cc1)C(=O)c1cnc(SCC(=O)C(C)(C)C)[nH]1
InChIInChI=1S/C23H28FN5O2S/c1-15-17(12-28(5)27-15)13-29(11-16-6-8-18(24)9-7-16)21(31)19-10-25-22(26-19)32-14-20(30)23(2,3)4/h6-10,12H,11,13-14H2,1-5H3,(H,25,26)
InChIKeyHXDZFUQGTSJHHT-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.14
Rot. Bonds8

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide (PubChem CID 71117911) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide
PubChem CID71117911
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide
SMILESCc1nn(C)cc1CN(Cc1ccc(F)cc1)C(=O)c1cnc(SCC(=O)C(C)(C)C)[nH]1
InChIInChI=1S/C23H28FN5O2S/c1-15-17(12-28(5)27-15)13-29(11-16-6-8-18(24)9-7-16)21(31)19-10-25-22(26-19)32-14-20(30)23(2,3)4/h6-10,12H,11,13-14H2,1-5H3,(H,25,26)
InChIKeyHXDZFUQGTSJHHT-UHFFFAOYSA-N
XLogP4.14
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide (CID 71117911) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide is Cc1nn(C)cc1CN(Cc1ccc(F)cc1)C(=O)c1cnc(SCC(=O)C(C)(C)C)[nH]1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide?
The InChIKey is HXDZFUQGTSJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-15-17(12-28(5)27-15)13-29(11-16-6-8-18(24)9-7-16)21(31)19-10-25-22(26-19)32-14-20(30)23(2,3)4/h6-10,12H,11,13-14H2,1-5H3,(H,25,26).
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 71117911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).