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

C22H30ClN3OS — CID 43982497

IUPAC(4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)CC1
InChIInChI=1S/C22H30ClN3OS/c1-2-3-5-16-8-10-17(11-9-16)21(27)25-12-14-26(15-13-25)22-24-20-18(23)6-4-7-19(20)28-22/h4,6-7,16-17H,2-3,5,8-15H2,1H3
InChIKeyHRTQYOVUAPSVFZ-UHFFFAOYSA-N
MW420.02 g/mol
LogP5.59
Rot. Bonds5

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

(4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43982497) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43982497
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC Name(4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)CC1
InChIInChI=1S/C22H30ClN3OS/c1-2-3-5-16-8-10-17(11-9-16)21(27)25-12-14-26(15-13-25)22-24-20-18(23)6-4-7-19(20)28-22/h4,6-7,16-17H,2-3,5,8-15H2,1H3
InChIKeyHRTQYOVUAPSVFZ-UHFFFAOYSA-N
XLogP5.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butylcyclohexyl)-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43994825
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539539
(4-butylcyclohexyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 108741197
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609638
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 43982501
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7539555
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43982497) is (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCCCC1CCC(C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is HRTQYOVUAPSVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3OS/c1-2-3-5-16-8-10-17(11-9-16)21(27)25-12-14-26(15-13-25)22-24-20-18(23)6-4-7-19(20)28-22/h4,6-7,16-17H,2-3,5,8-15H2,1H3.
What are the key properties of (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 420.02 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43982497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).