(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone

C29H30N4O2S — CID 121127866

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
SMILESCOc1cccc2sc(N3CC(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)C3)nc12
InChIInChI=1S/C29H30N4O2S/c1-35-24-13-8-14-25-26(24)30-29(36-25)33-19-23(20-33)28(34)32-17-15-31(16-18-32)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23,27H,15-20H2,1H3
InChIKeyAQXPGQPQSCQQBA-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.67
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone (PubChem CID 121127866) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
PubChem CID121127866
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
SMILESCOc1cccc2sc(N3CC(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)C3)nc12
InChIInChI=1S/C29H30N4O2S/c1-35-24-13-8-14-25-26(24)30-29(36-25)33-19-23(20-33)28(34)32-17-15-31(16-18-32)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23,27H,15-20H2,1H3
InChIKeyAQXPGQPQSCQQBA-UHFFFAOYSA-N
XLogP4.67
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 90604392
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 121127853
(2,6-dimethylmorpholin-4-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127864
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
CID 90606386
3,4-dihydro-2H-quinolin-1-yl-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127918
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate
CID 90606383
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-phenoxyphenyl)azetidine-3-carboxamide
CID 121128025
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
N-cyclopentyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800294

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone (CID 121127866) is (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone is COc1cccc2sc(N3CC(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)C3)nc12.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The InChIKey is AQXPGQPQSCQQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-35-24-13-8-14-25-26(24)30-29(36-25)33-19-23(20-33)28(34)32-17-15-31(16-18-32)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,23,27H,15-20H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone has a molecular weight of 498.65 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 121127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).