N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide

C22H21N5O3S2 — CID 142392068

IUPACN-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide
SMILESCn1ccc(CNc2nc(-c3cccc(NC(=O)c4ccc(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)16-4-3-5-17(12-16)24-21(28)15-6-8-19(9-7-15)32(2,29)30/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyGZEKZTZTJJKIIT-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.81
Rot. Bonds7

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

N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide (PubChem CID 142392068) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide
PubChem CID142392068
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC NameN-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide
SMILESCn1ccc(CNc2nc(-c3cccc(NC(=O)c4ccc(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)16-4-3-5-17(12-16)24-21(28)15-6-8-19(9-7-15)32(2,29)30/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyGZEKZTZTJJKIIT-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

3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)benzamide
CID 142392128
4-methyl-N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3526553
4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774
4-[benzyl(propan-2-yl)sulfamoyl]-N-[3-[2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 43947043
N-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]-4-methylsulfonylbenzamide
CID 123196688
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16799686
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16802872
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 41189986
N-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]naphthalene-2-carboxamide
CID 42764148
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide (CID 142392068) is N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide is Cn1ccc(CNc2nc(-c3cccc(NC(=O)c4ccc(S(C)(=O)=O)cc4)c3)cs2)n1.
What is the InChIKey of N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide?
The InChIKey is GZEKZTZTJJKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-27-11-10-18(26-27)13-23-22-25-20(14-31-22)16-4-3-5-17(12-16)24-21(28)15-6-8-19(9-7-15)32(2,29)30/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,28).
What are the key properties of N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide?
N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide 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 N-[3-[2-[(1-methylpyrazol-3-yl)methylamino]-1,3-thiazol-4-yl]phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 142392068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).