(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone

C29H29N3OS — CID 39080626

IUPAC(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3OS/c1-22-28(34-26(30-22)21-23-11-5-2-6-12-23)29(33)32-19-17-31(18-20-32)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-21H2,1H3
InChIKeyGZHXLLHDCWZFCP-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.59
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 39080626) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID39080626
Molecular FormulaC29H29N3OS
Molecular Weight467.64 g/mol
Exact Mass467.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3OS/c1-22-28(34-26(30-22)21-23-11-5-2-6-12-23)29(33)32-19-17-31(18-20-32)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-21H2,1H3
InChIKeyGZHXLLHDCWZFCP-UHFFFAOYSA-N
XLogP5.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
methyl 2-[4-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46431466
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897004
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
N-benzhydryl-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 39084136
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980109
2-benzyl-4-methyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 52815770
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone (CID 39080626) is (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone is Cc1nc(Cc2ccccc2)sc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is GZHXLLHDCWZFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3OS/c1-22-28(34-26(30-22)21-23-11-5-2-6-12-23)29(33)32-19-17-31(18-20-32)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-21H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 467.64 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 39080626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).