[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid

C23H28N4O4S — CID 87687279

IUPAC[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid
SMILESCn1nccc1-c1csc(C(=O)N(O)C(Cc2ccccc2)C(NC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)20(25-22(29)30)18(12-15-8-6-5-7-9-15)27(31)21(28)19-13-16(14-32-19)17-10-11-24-26(17)4/h5-11,13-14,18,20,25,31H,12H2,1-4H3,(H,29,30)
InChIKeyBZMGHISOHDCALG-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.27
Rot. Bonds7

About [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid

[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid (PubChem CID 87687279) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid
PubChem CID87687279
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid
SMILESCn1nccc1-c1csc(C(=O)N(O)C(Cc2ccccc2)C(NC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H28N4O4S/c1-23(2,3)20(25-22(29)30)18(12-15-8-6-5-7-9-15)27(31)21(28)19-13-16(14-32-19)17-10-11-24-26(17)4/h5-11,13-14,18,20,25,31H,12H2,1-4H3,(H,29,30)
InChIKeyBZMGHISOHDCALG-UHFFFAOYSA-N
XLogP4.27
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 86633559
N-(1-amino-4-phenylbutan-2-yl)-N-hydroxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 143734343
[4,4-dimethyl-2-[[5-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]amino]-1-phenylpentan-3-yl]carbamic acid
CID 69089025
tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
CID 58172923
tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 91528949
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
4-bromo-5-(2-methylpyrazol-3-yl)-N-(1-phenylpentan-2-yl)thiophene-2-carboxamide
CID 58201475
methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride
CID 66719717
N-(4,4-dimethyl-1-phenylpentan-2-yl)-2-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophene-3-carboxamide
CID 118074782
N-(1-amino-3-phenylpropan-2-yl)-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
CID 25050634
tert-butyl 4-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-4-phenylbutanoate
CID 58172915
N-tert-butyl-N-[2-[[4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]carbamate
CID 86642132

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid?
The IUPAC name of [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid (CID 87687279) is [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid.
What is the SMILES notation for [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid?
The canonical SMILES for [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid is Cn1nccc1-c1csc(C(=O)N(O)C(Cc2ccccc2)C(NC(=O)O)C(C)(C)C)c1.
What is the InChIKey of [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid?
The InChIKey is BZMGHISOHDCALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-23(2,3)20(25-22(29)30)18(12-15-8-6-5-7-9-15)27(31)21(28)19-13-16(14-32-19)17-10-11-24-26(17)4/h5-11,13-14,18,20,25,31H,12H2,1-4H3,(H,29,30).
What are the key properties of [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid?
[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid has a molecular weight of 456.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-4,4-dimethyl-1-phenylpentan-3-yl]carbamic acid is sourced from PubChem (CID 87687279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).