(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C23H32ClN3O2S — CID 43994825

IUPAC(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCN(c3nc4c(OC)ccc(Cl)c4s3)CC2)CC1
InChIInChI=1S/C23H32ClN3O2S/c1-3-4-5-16-6-8-17(9-7-16)22(28)26-12-14-27(15-13-26)23-25-20-19(29-2)11-10-18(24)21(20)30-23/h10-11,16-17H,3-9,12-15H2,1-2H3
InChIKeyKYNZOPHCUGUEEA-UHFFFAOYSA-N
MW450.05 g/mol
LogP5.60
Rot. Bonds6

About (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43994825) has the molecular formula C23H32ClN3O2S and a molecular weight of 450.05 g/mol. Its IUPAC name is (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43994825
Molecular FormulaC23H32ClN3O2S
Molecular Weight450.05 g/mol
Exact Mass449.19
IUPAC Name(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCN(c3nc4c(OC)ccc(Cl)c4s3)CC2)CC1
InChIInChI=1S/C23H32ClN3O2S/c1-3-4-5-16-6-8-17(9-7-16)22(28)26-12-14-27(15-13-26)23-25-20-19(29-2)11-10-18(24)21(20)30-23/h10-11,16-17H,3-9,12-15H2,1-2H3
InChIKeyKYNZOPHCUGUEEA-UHFFFAOYSA-N
XLogP5.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.05
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982497
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603590
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 155976420
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41074391
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725
2-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893515
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43994825) is (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCCCC1CCC(C(=O)N2CCN(c3nc4c(OC)ccc(Cl)c4s3)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is KYNZOPHCUGUEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O2S/c1-3-4-5-16-6-8-17(9-7-16)22(28)26-12-14-27(15-13-26)23-25-20-19(29-2)11-10-18(24)21(20)30-23/h10-11,16-17H,3-9,12-15H2,1-2H3.
What are the key properties of (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 450.05 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43994825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).