2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

C25H24Cl2N6OS2 — CID 4537412

IUPAC2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H24Cl2N6OS2/c26-17-6-5-7-18(14-17)33-23(19-8-1-2-9-20(19)27)30-31-25(33)36-16-22-29-21(15-35-22)24(34)28-10-13-32-11-3-4-12-32/h1-2,5-9,14-15H,3-4,10-13,16H2,(H,28,34)
InChIKeyDDHZKHRAEUKXCL-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.82
Rot. Bonds9

About 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4537412) has the molecular formula C25H24Cl2N6OS2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID4537412
Molecular FormulaC25H24Cl2N6OS2
Molecular Weight559.55 g/mol
Exact Mass558.08
IUPAC Name2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H24Cl2N6OS2/c26-17-6-5-7-18(14-17)33-23(19-8-1-2-9-20(19)27)30-31-25(33)36-16-22-29-21(15-35-22)24(34)28-10-13-32-11-3-4-12-32/h1-2,5-9,14-15H,3-4,10-13,16H2,(H,28,34)
InChIKeyDDHZKHRAEUKXCL-UHFFFAOYSA-N
XLogP5.82
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42771930
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 1200287
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]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 42770158
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 5107578
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]-N-hexyl-1,3-thiazole-4-carboxamide
CID 3972421
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-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3428568
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CID 5243261
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CID 3997059
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 4573167

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCCC1)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DDHZKHRAEUKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6OS2/c26-17-6-5-7-18(14-17)33-23(19-8-1-2-9-20(19)27)30-31-25(33)36-16-22-29-21(15-35-22)24(34)28-10-13-32-11-3-4-12-32/h1-2,5-9,14-15H,3-4,10-13,16H2,(H,28,34).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).