1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone

C17H21ClN4O3S2 — CID 168581407

IUPAC1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2NCc2cnc(Cl)s2)CC1
InChIInChI=1S/C17H21ClN4O3S2/c1-12(23)21-5-7-22(8-6-21)16-4-3-14(27(2,24)25)9-15(16)19-10-13-11-20-17(18)26-13/h3-4,9,11,19H,5-8,10H2,1-2H3
InChIKeyCLVPKUFAEFHJBP-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone

1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone (PubChem CID 168581407) has the molecular formula C17H21ClN4O3S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone
PubChem CID168581407
Molecular FormulaC17H21ClN4O3S2
Molecular Weight428.97 g/mol
Exact Mass428.07
IUPAC Name1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2NCc2cnc(Cl)s2)CC1
InChIInChI=1S/C17H21ClN4O3S2/c1-12(23)21-5-7-22(8-6-21)16-4-3-14(27(2,24)25)9-15(16)19-10-13-11-20-17(18)26-13/h3-4,9,11,19H,5-8,10H2,1-2H3
InChIKeyCLVPKUFAEFHJBP-UHFFFAOYSA-N
XLogP2.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone (CID 168581407) is 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2NCc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone?
The InChIKey is CLVPKUFAEFHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2/c1-12(23)21-5-7-22(8-6-21)16-4-3-14(27(2,24)25)9-15(16)19-10-13-11-20-17(18)26-13/h3-4,9,11,19H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone?
1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone has a molecular weight of 428.97 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 168581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).