(4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone

C25H22ClN3OS — CID 127045666

IUPAC(4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2cc(Cl)ccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H22ClN3OS/c26-20-11-12-22-21(17-20)27-24(31-22)25(30)29-15-13-28(14-16-29)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyVKXHTZWLAUZJCY-UHFFFAOYSA-N
MW447.99 g/mol
LogP5.50
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone (PubChem CID 127045666) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone
PubChem CID127045666
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone
SMILESO=C(c1nc2cc(Cl)ccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H22ClN3OS/c26-20-11-12-22-21(17-20)27-24(31-22)25(30)29-15-13-28(14-16-29)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyVKXHTZWLAUZJCY-UHFFFAOYSA-N
XLogP5.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone (CID 127045666) is (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone is O=C(c1nc2cc(Cl)ccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone?
The InChIKey is VKXHTZWLAUZJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c26-20-11-12-22-21(17-20)27-24(31-22)25(30)29-15-13-28(14-16-29)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone has a molecular weight of 447.99 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(5-chloro-1,3-benzothiazol-2-yl)methanone is sourced from PubChem (CID 127045666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).