4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide

C17H18BrN5O4S2 — CID 167979449

IUPAC4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide
SMILESCOc1nsc(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)c1Br
InChIInChI=1S/C17H18BrN5O4S2/c1-23-10-12(8-19-23)29(25,26)20-9-13(11-6-4-3-5-7-11)21-16(24)15-14(18)17(27-2)22-28-15/h3-8,10,13,20H,9H2,1-2H3,(H,21,24)
InChIKeyROOVVRKBYUTZSN-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.10
Rot. Bonds8

About 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide

4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide (PubChem CID 167979449) has the molecular formula C17H18BrN5O4S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide
PubChem CID167979449
Molecular FormulaC17H18BrN5O4S2
Molecular Weight500.40 g/mol
Exact Mass499.00
IUPAC Name4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide
SMILESCOc1nsc(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)c1Br
InChIInChI=1S/C17H18BrN5O4S2/c1-23-10-12(8-19-23)29(25,26)20-9-13(11-6-4-3-5-7-11)21-16(24)15-14(18)17(27-2)22-28-15/h3-8,10,13,20H,9H2,1-2H3,(H,21,24)
InChIKeyROOVVRKBYUTZSN-UHFFFAOYSA-N
XLogP2.10
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-2-carboxamide
CID 167853866
5-bromo-4-chloro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]thiophene-3-carboxamide
CID 167848596
3-(4-bromophenyl)-2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167751555
1-(3-bromo-2-methylphenyl)-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]cyclopropane-1-carboxamide
CID 167761941
2-(4-chlorophenyl)-2-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167763166
3-cyclopentyloxy-2,2-dimethyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]propanamide
CID 167802272
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
1-butyl-5-chloro-3-methyl-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]pyrazole-4-carboxamide
CID 167885432
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 90623533
N-(2-hydroxy-2-thiophen-3-ylethyl)-1-methylpyrazole-4-sulfonamide
CID 113351389
N-[(2R)-2-benzyl-3-methylbutyl]-1-methylpyrazole-4-sulfonamide
CID 124864281
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide (CID 167979449) is 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide is COc1nsc(C(=O)NC(CNS(=O)(=O)c2cnn(C)c2)c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide?
The InChIKey is ROOVVRKBYUTZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O4S2/c1-23-10-12(8-19-23)29(25,26)20-9-13(11-6-4-3-5-7-11)21-16(24)15-14(18)17(27-2)22-28-15/h3-8,10,13,20H,9H2,1-2H3,(H,21,24).
What are the key properties of 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide?
4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide has a molecular weight of 500.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 167979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).