1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide

C19H20N4O3S2 — CID 122264891

IUPAC1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide
SMILESCc1cc(C)n(C(CNS(=O)(=O)Cc2noc3ccccc23)c2cccs2)n1
InChIInChI=1S/C19H20N4O3S2/c1-13-10-14(2)23(21-13)17(19-8-5-9-27-19)11-20-28(24,25)12-16-15-6-3-4-7-18(15)26-22-16/h3-10,17,20H,11-12H2,1-2H3
InChIKeyPWGWDKACOCCXHD-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.41
Rot. Bonds7

About 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide (PubChem CID 122264891) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide
PubChem CID122264891
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide
SMILESCc1cc(C)n(C(CNS(=O)(=O)Cc2noc3ccccc23)c2cccs2)n1
InChIInChI=1S/C19H20N4O3S2/c1-13-10-14(2)23(21-13)17(19-8-5-9-27-19)11-20-28(24,25)12-16-15-6-3-4-7-18(15)26-22-16/h3-10,17,20H,11-12H2,1-2H3
InChIKeyPWGWDKACOCCXHD-UHFFFAOYSA-N
XLogP3.41
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 122264781
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 122264793
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-methoxybenzenesulfonamide
CID 122264801
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzenesulfonamide
CID 122264826
1-(1,2-benzoxazol-3-yl)-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)methanesulfonamide
CID 90624665
1-(1,2-benzoxazol-3-yl)-N-(2-pyrazol-1-yl-2-thiophen-3-ylethyl)methanesulfonamide
CID 122161510
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 122264923
1-(1,2-benzoxazol-3-yl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]methanesulfonamide
CID 99822737
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-phenyloxamide
CID 122264911
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide (CID 122264891) is 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide is Cc1cc(C)n(C(CNS(=O)(=O)Cc2noc3ccccc23)c2cccs2)n1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide?
The InChIKey is PWGWDKACOCCXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-13-10-14(2)23(21-13)17(19-8-5-9-27-19)11-20-28(24,25)12-16-15-6-3-4-7-18(15)26-22-16/h3-10,17,20H,11-12H2,1-2H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide has a molecular weight of 416.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]methanesulfonamide is sourced from PubChem (CID 122264891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).