[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone

C23H22N4OS — CID 9225941

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccc2)c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H22N4OS/c28-23(18-6-5-7-19(16-18)26-10-3-4-11-26)27-14-12-25(13-15-27)17-22-24-20-8-1-2-9-21(20)29-22/h1-11,16H,12-15,17H2
InChIKeyCWSCLEGHXNPASP-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.05
Rot. Bonds4

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone (PubChem CID 9225941) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
PubChem CID9225941
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccc2)c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H22N4OS/c28-23(18-6-5-7-19(16-18)26-10-3-4-11-26)27-14-12-25(13-15-27)17-22-24-20-8-1-2-9-21(20)29-22/h1-11,16H,12-15,17H2
InChIKeyCWSCLEGHXNPASP-UHFFFAOYSA-N
XLogP4.05
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)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-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
N-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 99179828
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9225899
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9394350
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-imidazo[1,2-a]pyridin-2-ylmethanone
CID 42884687
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone (CID 9225941) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone is O=C(c1cccc(-n2cccc2)c1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
The InChIKey is CWSCLEGHXNPASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c28-23(18-6-5-7-19(16-18)26-10-3-4-11-26)27-14-12-25(13-15-27)17-22-24-20-8-1-2-9-21(20)29-22/h1-11,16H,12-15,17H2.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone has a molecular weight of 402.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 9225941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).