[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C24H28N4O4S2 — CID 41116470

IUPAC[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc2c1
InChIInChI=1S/C24H28N4O4S2/c1-17-15-18(2)22-21(16-17)25-24(33-22)27-9-7-26(8-10-27)23(29)19-3-5-20(6-4-19)34(30,31)28-11-13-32-14-12-28/h3-6,15-16H,7-14H2,1-2H3
InChIKeyVKHQMLWOTOHHKM-UHFFFAOYSA-N
MW500.65 g/mol
LogP2.90
Rot. Bonds4

About [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 41116470) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID41116470
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC Name[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc2c1
InChIInChI=1S/C24H28N4O4S2/c1-17-15-18(2)22-21(16-17)25-24(33-22)27-9-7-26(8-10-27)23(29)19-3-5-20(6-4-19)34(30,31)28-11-13-32-14-12-28/h3-6,15-16H,7-14H2,1-2H3
InChIKeyVKHQMLWOTOHHKM-UHFFFAOYSA-N
XLogP2.90
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116812
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41115268
[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)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 25268149
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90506482
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4073267
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
CID 7578972

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 41116470) is [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is Cc1cc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc2c1.
What is the InChIKey of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is VKHQMLWOTOHHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-17-15-18(2)22-21(16-17)25-24(33-22)27-9-7-26(8-10-27)23(29)19-3-5-20(6-4-19)34(30,31)28-11-13-32-14-12-28/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 500.65 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 41116470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).