N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

C20H23BrN4OS — CID 24994688

IUPACN-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1-c1sc(C(=O)NC(CN)C(C)(C)c2ccccc2)cc1Br
InChIInChI=1S/C20H23BrN4OS/c1-20(2,13-7-5-4-6-8-13)17(12-22)24-19(26)16-11-14(21)18(27-16)15-9-10-23-25(15)3/h4-11,17H,12,22H2,1-3H3,(H,24,26)
InChIKeyCKYWOGCGHUPIJZ-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.95
Rot. Bonds6

About N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide

N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (PubChem CID 24994688) has the molecular formula C20H23BrN4OS and a molecular weight of 447.40 g/mol. Its IUPAC name is N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
PubChem CID24994688
Molecular FormulaC20H23BrN4OS
Molecular Weight447.40 g/mol
Exact Mass446.08
IUPAC NameN-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
SMILESCn1nccc1-c1sc(C(=O)NC(CN)C(C)(C)c2ccccc2)cc1Br
InChIInChI=1S/C20H23BrN4OS/c1-20(2,13-7-5-4-6-8-13)17(12-22)24-19(26)16-11-14(21)18(27-16)15-9-10-23-25(15)3/h4-11,17H,12,22H2,1-3H3,(H,24,26)
InChIKeyCKYWOGCGHUPIJZ-UHFFFAOYSA-N
XLogP3.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(2-methylpyrazol-3-yl)-N-(1-phenylpentan-2-yl)thiophene-2-carboxamide
CID 58201475
tert-butyl N-[2-[[4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamate
CID 91528949
3-methyl-2-N-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-3-phenylbutane-1,2-diamine
CID 150549406
N-(1-aminopropan-2-yl)-3,4-dibromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 143734484
N-(1-amino-3-phenylpropan-2-yl)-5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24993446
N-(1-amino-3-phenylpropan-2-yl)-3-bromo-4-(2-methylpyrazol-3-yl)benzamide
CID 25050984
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-5-methyl-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 24996914
3-[(2S)-1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 91225479
4,5-dibromo-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)thiophene-2-carboxamide
CID 78975141
N-(2-amino-1-phenylethyl)-2-methylpyrazole-3-carboxamide
CID 63755943
N-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1-benzothiophene-2-carboxamide
CID 122162683
N-(1-amino-3-phenylpropan-2-yl)-3-methyl-4-(2-methylpyrazol-3-yl)benzamide
CID 25050634

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide (CID 24994688) is N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is Cn1nccc1-c1sc(C(=O)NC(CN)C(C)(C)c2ccccc2)cc1Br.
What is the InChIKey of N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
The InChIKey is CKYWOGCGHUPIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4OS/c1-20(2,13-7-5-4-6-8-13)17(12-22)24-19(26)16-11-14(21)18(27-16)15-9-10-23-25(15)3/h4-11,17H,12,22H2,1-3H3,(H,24,26).
What are the key properties of N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide?
N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide has a molecular weight of 447.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-3-phenylbutan-2-yl)-4-bromo-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 24994688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).