1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one

C27H35N3O2S — CID 42749085

IUPAC1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O2S/c1-27(2,3)18-24(31)30-20-33-19-23(30)26(32)29-16-14-28(15-17-29)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,25H,14-20H2,1-3H3
InChIKeyNODKRKGTWCCRDG-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one

1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 42749085) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
PubChem CID42749085
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H35N3O2S/c1-27(2,3)18-24(31)30-20-33-19-23(30)26(32)29-16-14-28(15-17-29)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,25H,14-20H2,1-3H3
InChIKeyNODKRKGTWCCRDG-UHFFFAOYSA-N
XLogP4.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354306
N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
3,3-dimethyl-1-(4-methyl-1,3-thiazolidin-3-yl)butan-1-one
CID 58364462
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one (CID 42749085) is 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CSCC1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NODKRKGTWCCRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-27(2,3)18-24(31)30-20-33-19-23(30)26(32)29-16-14-28(15-17-29)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,25H,14-20H2,1-3H3.
What are the key properties of 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 465.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42749085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).