[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone

C21H20Cl2N4O3S2 — CID 58591964

IUPAC[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)sc1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N4O3S2/c22-13-6-7-16(17(23)12-13)18(28)19-20(24)26-21(31-19)25-14-8-10-27(11-9-14)32(29,30)15-4-2-1-3-5-15/h1-7,12,14H,8-11,24H2,(H,25,26)
InChIKeyGWTQBMLSXMOHKT-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.53
Rot. Bonds6

About [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone

[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 58591964) has the molecular formula C21H20Cl2N4O3S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone
PubChem CID58591964
Molecular FormulaC21H20Cl2N4O3S2
Molecular Weight511.46 g/mol
Exact Mass510.04
IUPAC Name[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)sc1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N4O3S2/c22-13-6-7-16(17(23)12-13)18(28)19-20(24)26-21(31-19)25-14-8-10-27(11-9-14)32(29,30)15-4-2-1-3-5-15/h1-7,12,14H,8-11,24H2,(H,25,26)
InChIKeyGWTQBMLSXMOHKT-UHFFFAOYSA-N
XLogP4.53
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10415371
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 11951616
[4-amino-2-[[1-[[6-(1-methylimidazol-4-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-dihydroxyphenyl)methanone
CID 86597938
[4-amino-2-[[1-[2-(3,5-dimethylpiperazin-1-yl)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 87955561
4-amino-N-(4-chlorophenyl)-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
CID 116668465
N-[3-[2-[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 87954481
[4-amino-2-[[1-[[6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 87955379
[4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 87955326
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-chloro-2-methoxybenzamide
CID 50847664
[4-amino-2-[[1-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10326370
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid
CID 87955684

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone (CID 58591964) is [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone is Nc1nc(NC2CCN(S(=O)(=O)c3ccccc3)CC2)sc1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is GWTQBMLSXMOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S2/c22-13-6-7-16(17(23)12-13)18(28)19-20(24)26-21(31-19)25-14-8-10-27(11-9-14)32(29,30)15-4-2-1-3-5-15/h1-7,12,14H,8-11,24H2,(H,25,26).
What are the key properties of [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone?
[4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 511.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 58591964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).