2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

C18H21N5O2S2 — CID 155028186

IUPAC2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCn2cccn2)Cc2ccccc2)nc1C(=O)NS(C)=O
InChIInChI=1S/C18H21N5O2S2/c1-14-16(17(24)21-27(2)25)20-18(26-14)22(11-12-23-10-6-9-19-23)13-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyYCLLPELSUSHNSB-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.38
Rot. Bonds8

About 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide

2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (PubChem CID 155028186) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
PubChem CID155028186
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCn2cccn2)Cc2ccccc2)nc1C(=O)NS(C)=O
InChIInChI=1S/C18H21N5O2S2/c1-14-16(17(24)21-27(2)25)20-18(26-14)22(11-12-23-10-6-9-19-23)13-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyYCLLPELSUSHNSB-UHFFFAOYSA-N
XLogP2.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-chlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027737
2-[benzyl-[2-(3-chlorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235846
2-[N-benzyl-3-(2-hydroxyethyl)anilino]-5-methyl-4-(sulfinatocarbamoyl)-1,3-thiazole
CID 155028072
2-[benzyl-[2-(3,4-difluorophenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236294
2-[benzyl-[2-(3-methoxyphenyl)ethyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235493
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462260
5-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 115424607
N-benzyl-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465518
2-(N-benzyl-2-chloroanilino)-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027673
2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62764764
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461671

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide (CID 155028186) is 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CCn2cccn2)Cc2ccccc2)nc1C(=O)NS(C)=O.
What is the InChIKey of 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
The InChIKey is YCLLPELSUSHNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-14-16(17(24)21-27(2)25)20-18(26-14)22(11-12-23-10-6-9-19-23)13-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide?
2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-pyrazol-1-ylethyl)amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155028186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).