2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C17H21N3O3S2 — CID 110828049

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C
InChIInChI=1S/C17H21N3O3S2/c1-12-13(2)24-17(19-12)18-11-16(21)14-5-7-15(8-6-14)25(22,23)20-9-3-4-10-20/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyUHHDFUFZPBZOCJ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.84
Rot. Bonds6

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828049) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828049
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C
InChIInChI=1S/C17H21N3O3S2/c1-12-13(2)24-17(19-12)18-11-16(21)14-5-7-15(8-6-14)25(22,23)20-9-3-4-10-20/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyUHHDFUFZPBZOCJ-UHFFFAOYSA-N
XLogP2.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110827995
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828133
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-methylpropyl 4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828954
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
1-(benzenesulfonyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6498125

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828049) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is Cc1nc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is UHHDFUFZPBZOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-12-13(2)24-17(19-12)18-11-16(21)14-5-7-15(8-6-14)25(22,23)20-9-3-4-10-20/h5-8H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 379.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).