[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone

C24H21Cl2N5OS2 — CID 42770158

IUPAC[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1)N1CCCCC1
InChIInChI=1S/C24H21Cl2N5OS2/c25-16-7-6-8-17(13-16)31-22(18-9-2-3-10-19(18)26)28-29-24(31)34-15-21-27-20(14-33-21)23(32)30-11-4-1-5-12-30/h2-3,6-10,13-14H,1,4-5,11-12,15H2
InChIKeyYIWJVCWQPPTWJN-UHFFFAOYSA-N
MW530.51 g/mol
LogP6.62
Rot. Bonds6

About [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone

[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 42770158) has the molecular formula C24H21Cl2N5OS2 and a molecular weight of 530.51 g/mol. Its IUPAC name is [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
PubChem CID42770158
Molecular FormulaC24H21Cl2N5OS2
Molecular Weight530.51 g/mol
Exact Mass529.06
IUPAC Name[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1)N1CCCCC1
InChIInChI=1S/C24H21Cl2N5OS2/c25-16-7-6-8-17(13-16)31-22(18-9-2-3-10-19(18)26)28-29-24(31)34-15-21-27-20(14-33-21)23(32)30-11-4-1-5-12-30/h2-3,6-10,13-14H,1,4-5,11-12,15H2
InChIKeyYIWJVCWQPPTWJN-UHFFFAOYSA-N
XLogP6.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3957261
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4537412
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 3521861
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3947142
[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-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4007994
(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
[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
[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-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3523385
[2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3328084

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone (CID 42770158) is [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone is O=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1)N1CCCCC1.
What is the InChIKey of [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is YIWJVCWQPPTWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5OS2/c25-16-7-6-8-17(13-16)31-22(18-9-2-3-10-19(18)26)28-29-24(31)34-15-21-27-20(14-33-21)23(32)30-11-4-1-5-12-30/h2-3,6-10,13-14H,1,4-5,11-12,15H2.
What are the key properties of [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone?
[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 530.51 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42770158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).