3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride

C29H33Cl2N3OS — CID 3066238

IUPAC3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1scc(-c2ccccc2)n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3OS.2ClH/c33-29-32(27(23-34-29)24-11-4-1-5-12-24)18-10-17-30-19-21-31(22-20-30)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26;;/h1-9,11-16,23,28H,10,17-22H2;2*1H
InChIKeyWYCBUFBYZSJKSI-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.22
Rot. Bonds8

About 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride (PubChem CID 3066238) has the molecular formula C29H33Cl2N3OS and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
PubChem CID3066238
Molecular FormulaC29H33Cl2N3OS
Molecular Weight542.58 g/mol
Exact Mass541.17
IUPAC Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
SMILESCl.Cl.O=c1scc(-c2ccccc2)n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3OS.2ClH/c33-29-32(27(23-34-29)24-11-4-1-5-12-24)18-10-17-30-19-21-31(22-20-30)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26;;/h1-9,11-16,23,28H,10,17-22H2;2*1H
InChIKeyWYCBUFBYZSJKSI-UHFFFAOYSA-N
XLogP6.22
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
CID 4680797
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
CID 82027928
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377
4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12020216
1-benzhydryl-4-octylpiperazine
CID 12006583
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride?
The IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride (CID 3066238) is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride.
What is the SMILES notation for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride?
The canonical SMILES for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride is Cl.Cl.O=c1scc(-c2ccccc2)n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride?
The InChIKey is WYCBUFBYZSJKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS.2ClH/c33-29-32(27(23-34-29)24-11-4-1-5-12-24)18-10-17-30-19-21-31(22-20-30)28(25-13-6-2-7-14-25)26-15-8-3-9-16-26;;/h1-9,11-16,23,28H,10,17-22H2;2*1H.
What are the key properties of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride?
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride has a molecular weight of 542.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride is sourced from PubChem (CID 3066238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).