3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide

C22H21N5O3S2 — CID 142392128

IUPAC3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCn1ccc(CNc2nc(-c3cccc(C(=O)Nc4ccc(S(C)(=O)=O)cc4)c3)cs2)n1
InChIInChI=1S/C22H21N5O3S2/c1-27-11-10-18(26-27)13-23-22-25-20(14-31-22)15-4-3-5-16(12-15)21(28)24-17-6-8-19(9-7-17)32(2,29)30/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyBFMJCCFQUWZAEC-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.81
Rot. Bonds7

About 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide

3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide (PubChem CID 142392128) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide
PubChem CID142392128
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide
SMILESCn1ccc(CNc2nc(-c3cccc(C(=O)Nc4ccc(S(C)(=O)=O)cc4)c3)cs2)n1
InChIInChI=1S/C22H21N5O3S2/c1-27-11-10-18(26-27)13-23-22-25-20(14-31-22)15-4-3-5-16(12-15)21(28)24-17-6-8-19(9-7-17)32(2,29)30/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyBFMJCCFQUWZAEC-UHFFFAOYSA-N
XLogP3.81
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide
CID 142392068
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 32623148
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 7565614
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963
4-methyl-N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3526553
3-(methanesulfonamido)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 18127523
3-(diethylsulfamoyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1275885
3-methylsulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7565619
N-(4-methylsulfonylphenyl)-3-pyrrol-1-ylbenzamide
CID 60605662
3-(methylsulfonylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 27666286
3-(ethylsulfamoyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167522
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide (CID 142392128) is 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide is Cn1ccc(CNc2nc(-c3cccc(C(=O)Nc4ccc(S(C)(=O)=O)cc4)c3)cs2)n1.
What is the InChIKey of 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide?
The InChIKey is BFMJCCFQUWZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-27-11-10-18(26-27)13-23-22-25-20(14-31-22)15-4-3-5-16(12-15)21(28)24-17-6-8-19(9-7-17)32(2,29)30/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,28).
What are the key properties of 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide?
3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide has a molecular weight of 467.58 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 142392128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).