[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone

C29H24ClFN6O2S — CID 1199083

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(CSc2nnc(-c3ccccc3)n2-c2ccccc2F)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H24ClFN6O2S/c30-21-9-6-10-22(17-21)35-13-15-36(16-14-35)28(38)24-18-39-26(32-24)19-40-29-34-33-27(20-7-2-1-3-8-20)37(29)25-12-5-4-11-23(25)31/h1-12,17-18H,13-16,19H2
InChIKeyNGULEKMSZXDEAP-UHFFFAOYSA-N
MW575.07 g/mol
LogP5.97
Rot. Bonds7

About [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 1199083) has the molecular formula C29H24ClFN6O2S and a molecular weight of 575.07 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
PubChem CID1199083
Molecular FormulaC29H24ClFN6O2S
Molecular Weight575.07 g/mol
Exact Mass574.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(CSc2nnc(-c3ccccc3)n2-c2ccccc2F)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H24ClFN6O2S/c30-21-9-6-10-22(17-21)35-13-15-36(16-14-35)28(38)24-18-39-26(32-24)19-40-29-34-33-27(20-7-2-1-3-8-20)37(29)25-12-5-4-11-23(25)31/h1-12,17-18H,13-16,19H2
InChIKeyNGULEKMSZXDEAP-UHFFFAOYSA-N
XLogP5.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 1198632
[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199176
2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-oxazole-4-carboxamide
CID 3509717
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 3997033
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 42663935
[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199250
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199105
[2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 1199309
[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3891166
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 5211640
[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3913234

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone (CID 1199083) is [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(CSc2nnc(-c3ccccc3)n2-c2ccccc2F)n1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is NGULEKMSZXDEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O2S/c30-21-9-6-10-22(17-21)35-13-15-36(16-14-35)28(38)24-18-39-26(32-24)19-40-29-34-33-27(20-7-2-1-3-8-20)37(29)25-12-5-4-11-23(25)31/h1-12,17-18H,13-16,19H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 575.07 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[2-[[4-(2-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 1199083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).