(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C30H26ClFN6OS2 — CID 3570932

IUPAC(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H26ClFN6OS2/c31-23-11-5-4-10-22(23)28-34-35-30(38(28)26-13-7-6-12-24(26)32)41-20-27-33-25(19-40-27)29(39)37-16-14-36(15-17-37)18-21-8-2-1-3-9-21/h1-13,19H,14-18,20H2
InChIKeyYWSBWRCUURSBPZ-UHFFFAOYSA-N
MW605.16 g/mol
LogP6.43
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3570932) has the molecular formula C30H26ClFN6OS2 and a molecular weight of 605.16 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
PubChem CID3570932
Molecular FormulaC30H26ClFN6OS2
Molecular Weight605.16 g/mol
Exact Mass604.13
IUPAC Name(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H26ClFN6OS2/c31-23-11-5-4-10-22(23)28-34-35-30(38(28)26-13-7-6-12-24(26)32)41-20-27-33-25(19-40-27)29(39)37-16-14-36(15-17-37)18-21-8-2-1-3-9-21/h1-13,19H,14-18,20H2
InChIKeyYWSBWRCUURSBPZ-UHFFFAOYSA-N
XLogP6.43
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.16
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3909275
[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3428565
[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 42770158
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 5211148
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 5243261
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3898038
ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 5139191
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3418496
2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42771902
ethyl 4-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4517250
(4-benzylpiperazin-1-yl)-[2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3930677

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 3570932) is (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is YWSBWRCUURSBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6OS2/c31-23-11-5-4-10-22(23)28-34-35-30(38(28)26-13-7-6-12-24(26)32)41-20-27-33-25(19-40-27)29(39)37-16-14-36(15-17-37)18-21-8-2-1-3-9-21/h1-13,19H,14-18,20H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 605.16 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3570932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).