[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone

C26H32N4O3S2 — CID 16874783

IUPAC[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1cc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC(C)C5)cc4)CC3)sc2cc1C
InChIInChI=1S/C26H32N4O3S2/c1-18-5-4-10-30(17-18)35(32,33)22-8-6-21(7-9-22)25(31)28-11-13-29(14-12-28)26-27-23-15-19(2)20(3)16-24(23)34-26/h6-9,15-16,18H,4-5,10-14,17H2,1-3H3
InChIKeyNNGRUYGKMGAOMA-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.30
Rot. Bonds4

About [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone

[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 16874783) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID16874783
Molecular FormulaC26H32N4O3S2
Molecular Weight512.70 g/mol
Exact Mass512.19
IUPAC Name[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1cc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC(C)C5)cc4)CC3)sc2cc1C
InChIInChI=1S/C26H32N4O3S2/c1-18-5-4-10-30(17-18)35(32,33)22-8-6-21(7-9-22)25(31)28-11-13-29(14-12-28)26-27-23-15-19(2)20(3)16-24(23)34-26/h6-9,15-16,18H,4-5,10-14,17H2,1-3H3
InChIKeyNNGRUYGKMGAOMA-UHFFFAOYSA-N
XLogP4.30
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874784
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7615283
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 7615328
[4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 16874755
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 43981699

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 16874783) is [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone is Cc1cc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC(C)C5)cc4)CC3)sc2cc1C.
What is the InChIKey of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is NNGRUYGKMGAOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S2/c1-18-5-4-10-30(17-18)35(32,33)22-8-6-21(7-9-22)25(31)28-11-13-29(14-12-28)26-27-23-15-19(2)20(3)16-24(23)34-26/h6-9,15-16,18H,4-5,10-14,17H2,1-3H3.
What are the key properties of [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 512.70 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 16874783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).