[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone

C28H27ClN4O3S2 — CID 43982023

IUPAC[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCc6ccccc6C5)cc4)CC3)nc12
InChIInChI=1S/C28H27ClN4O3S2/c1-19-6-11-24(29)26-25(19)30-28(37-26)32-16-14-31(15-17-32)27(34)21-7-9-23(10-8-21)38(35,36)33-13-12-20-4-2-3-5-22(20)18-33/h2-11H,12-18H2,1H3
InChIKeyNOJLKPAPXOLQNO-UHFFFAOYSA-N
MW567.14 g/mol
LogP4.97
Rot. Bonds4

About [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone

[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone (PubChem CID 43982023) has the molecular formula C28H27ClN4O3S2 and a molecular weight of 567.14 g/mol. Its IUPAC name is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
PubChem CID43982023
Molecular FormulaC28H27ClN4O3S2
Molecular Weight567.14 g/mol
Exact Mass566.12
IUPAC Name[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
SMILESCc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCc6ccccc6C5)cc4)CC3)nc12
InChIInChI=1S/C28H27ClN4O3S2/c1-19-6-11-24(29)26-25(19)30-28(37-26)32-16-14-31(15-17-32)27(34)21-7-9-23(10-8-21)38(35,36)33-13-12-20-4-2-3-5-22(20)18-33/h2-11H,12-18H2,1H3
InChIKeyNOJLKPAPXOLQNO-UHFFFAOYSA-N
XLogP4.97
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.14
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]methanone
CID 43982021
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981621
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 43982035
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981722
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 3277100
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981775
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43988458
1,3-benzothiazol-2-yl-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 26843285
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2571794

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone?
The IUPAC name of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone (CID 43982023) is [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone.
What is the SMILES notation for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone?
The canonical SMILES for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone is Cc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCc6ccccc6C5)cc4)CC3)nc12.
What is the InChIKey of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone?
The InChIKey is NOJLKPAPXOLQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S2/c1-19-6-11-24(29)26-25(19)30-28(37-26)32-16-14-31(15-17-32)27(34)21-7-9-23(10-8-21)38(35,36)33-13-12-20-4-2-3-5-22(20)18-33/h2-11H,12-18H2,1H3.
What are the key properties of [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone?
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone has a molecular weight of 567.14 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone is sourced from PubChem (CID 43982023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).