(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C23H22N6O3S2 — CID 41111041

IUPAC(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1cccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)c1
InChIInChI=1S/C23H22N6O3S2/c1-15(21(31)26-22-24-11-12-33-22)34-23-28-27-19(29(23)17-8-4-3-5-9-17)14-20(30)25-16-7-6-10-18(13-16)32-2/h3-13,15H,14H2,1-2H3,(H,25,30)(H,24,26,31)/t15-/m1/s1
InChIKeyAKCHSZFHUKOTLR-OAHLLOKOSA-N
MW494.60 g/mol
LogP4.03
Rot. Bonds9

About (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 41111041) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID41111041
Molecular FormulaC23H22N6O3S2
Molecular Weight494.60 g/mol
Exact Mass494.12
IUPAC Name(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1cccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)c1
InChIInChI=1S/C23H22N6O3S2/c1-15(21(31)26-22-24-11-12-33-22)34-23-28-27-19(29(23)17-8-4-3-5-9-17)14-20(30)25-16-7-6-10-18(13-16)32-2/h3-13,15H,14H2,1-2H3,(H,25,30)(H,24,26,31)/t15-/m1/s1
InChIKeyAKCHSZFHUKOTLR-OAHLLOKOSA-N
XLogP4.03
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 43869377
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17017769
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43870586
(2R)-2-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41133816
(2R)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990164
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 45010340
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870446
2-(3-methoxyanilino)-2-sulfanylidene-N-(1,3-thiazol-2-yl)acetamide
CID 17386383
(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40990813
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4163581

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 41111041) is (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is COc1cccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is AKCHSZFHUKOTLR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-15(21(31)26-22-24-11-12-33-22)34-23-28-27-19(29(23)17-8-4-3-5-9-17)14-20(30)25-16-7-6-10-18(13-16)32-2/h3-13,15H,14H2,1-2H3,(H,25,30)(H,24,26,31)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 494.60 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41111041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).