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

C23H26N4O4S2 — CID 26843236

IUPAC[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1
InChIInChI=1S/C23H26N4O4S2/c1-31-18-6-9-20-21(16-18)32-23(24-20)26-14-12-25(13-15-26)22(28)17-4-7-19(8-5-17)33(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3
InChIKeyJIHWKEJQMSYNRF-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.05
Rot. Bonds5

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

[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 26843236) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID26843236
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1
InChIInChI=1S/C23H26N4O4S2/c1-31-18-6-9-20-21(16-18)32-23(24-20)26-14-12-25(13-15-26)22(28)17-4-7-19(8-5-17)33(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3
InChIKeyJIHWKEJQMSYNRF-UHFFFAOYSA-N
XLogP3.05
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981770
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43981662
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539121
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145

Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 26843236) is [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is COc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)sc2c1.
What is the InChIKey of [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is JIHWKEJQMSYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-31-18-6-9-20-21(16-18)32-23(24-20)26-14-12-25(13-15-26)22(28)17-4-7-19(8-5-17)33(29,30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 486.62 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 26843236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).