(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide

C24H28FN5O3S — CID 26595511

IUPAC(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCN2CCOCC2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H28FN5O3S/c1-32-20-8-4-17(5-9-20)21(16-22(31)26-10-11-30-12-14-33-15-13-30)34-24-27-23(28-29-24)18-2-6-19(25)7-3-18/h2-9,21H,10-16H2,1H3,(H,26,31)(H,27,28,29)/t21-/m0/s1
InChIKeyGCDUPCVJUOPWHZ-NRFANRHFSA-N
MW485.59 g/mol
LogP3.29
Rot. Bonds10

About (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide

(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 26595511) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID26595511
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCCN2CCOCC2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H28FN5O3S/c1-32-20-8-4-17(5-9-20)21(16-22(31)26-10-11-30-12-14-33-15-13-30)34-24-27-23(28-29-24)18-2-6-19(25)7-3-18/h2-9,21H,10-16H2,1H3,(H,26,31)(H,27,28,29)/t21-/m0/s1
InChIKeyGCDUPCVJUOPWHZ-NRFANRHFSA-N
XLogP3.29
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 1251747
(3S)-N-benzyl-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanamide
CID 1383699
1-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 42755351
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 110316912
(3S)-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
CID 1258174
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 42266721
N-[2-(4-methoxyphenyl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818640
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
2-(4-methoxyphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)propanamide
CID 46772645
(2R)-2-(4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 93486880
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide (CID 26595511) is (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide is COc1ccc([C@H](CC(=O)NCCN2CCOCC2)Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is GCDUPCVJUOPWHZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-32-20-8-4-17(5-9-20)21(16-22(31)26-10-11-30-12-14-33-15-13-30)34-24-27-23(28-29-24)18-2-6-19(25)7-3-18/h2-9,21H,10-16H2,1H3,(H,26,31)(H,27,28,29)/t21-/m0/s1.
What are the key properties of (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide?
(3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 485.59 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 26595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).