[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C22H23ClN4O4S2 — CID 41115268

IUPAC[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C22H23ClN4O4S2/c23-17-3-6-19-20(15-17)32-22(24-19)26-9-7-25(8-10-26)21(28)16-1-4-18(5-2-16)33(29,30)27-11-13-31-14-12-27/h1-6,15H,7-14H2
InChIKeyFNNIQXLYBACZKJ-UHFFFAOYSA-N
MW507.04 g/mol
LogP2.93
Rot. Bonds4

About [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 41115268) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID41115268
Molecular FormulaC22H23ClN4O4S2
Molecular Weight507.04 g/mol
Exact Mass506.08
IUPAC Name[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C22H23ClN4O4S2/c23-17-3-6-19-20(15-17)32-22(24-19)26-9-7-25(8-10-26)21(28)16-1-4-18(5-2-16)33(29,30)27-11-13-31-14-12-27/h1-6,15H,7-14H2
InChIKeyFNNIQXLYBACZKJ-UHFFFAOYSA-N
XLogP2.93
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 43981699
4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115270
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116470
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 41115263
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116812
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
N-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108783259
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzohydrazide
CID 18553490

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 41115268) is [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is FNNIQXLYBACZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c23-17-3-6-19-20(15-17)32-22(24-19)26-9-7-25(8-10-26)21(28)16-1-4-18(5-2-16)33(29,30)27-11-13-31-14-12-27/h1-6,15H,7-14H2.
What are the key properties of [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 507.04 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 41115268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).