2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride

C16H22ClN3O3S2 — CID 119956001

IUPAC2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCc1ccc(-c2csc(NC(=O)C(N)CCS(C)(=O)=O)n2)c(C)c1.Cl
InChIInChI=1S/C16H21N3O3S2.ClH/c1-10-4-5-12(11(2)8-10)14-9-23-16(18-14)19-15(20)13(17)6-7-24(3,21)22;/h4-5,8-9,13H,6-7,17H2,1-3H3,(H,18,19,20);1H
InChIKeyKNGSUKJFBPNEJY-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.55
Rot. Bonds6

About 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119956001) has the molecular formula C16H22ClN3O3S2 and a molecular weight of 403.96 g/mol. Its IUPAC name is 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119956001
Molecular FormulaC16H22ClN3O3S2
Molecular Weight403.96 g/mol
Exact Mass403.08
IUPAC Name2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCc1ccc(-c2csc(NC(=O)C(N)CCS(C)(=O)=O)n2)c(C)c1.Cl
InChIInChI=1S/C16H21N3O3S2.ClH/c1-10-4-5-12(11(2)8-10)14-9-23-16(18-14)19-15(20)13(17)6-7-24(3,21)22;/h4-5,8-9,13H,6-7,17H2,1-3H3,(H,18,19,20);1H
InChIKeyKNGSUKJFBPNEJY-UHFFFAOYSA-N
XLogP2.55
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
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2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 43101771
1-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
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CID 8753150
trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820828
trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829
4-(4-chlorophenyl)sulfonyl-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide
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N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 25259755
2-(2-cyanophenoxy)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 46597025
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-propan-2-ylsulfonylbenzamide
CID 18587131
4-(2,4-dimethylphenyl)-N-methyl-1,3-thiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride (CID 119956001) is 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride is Cc1ccc(-c2csc(NC(=O)C(N)CCS(C)(=O)=O)n2)c(C)c1.Cl.
What is the InChIKey of 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is KNGSUKJFBPNEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2.ClH/c1-10-4-5-12(11(2)8-10)14-9-23-16(18-14)19-15(20)13(17)6-7-24(3,21)22;/h4-5,8-9,13H,6-7,17H2,1-3H3,(H,18,19,20);1H.
What are the key properties of 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 403.96 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119956001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).