(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C22H25N5O3S — CID 2080351

IUPAC(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCOc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-16(31-22-25-23-15-27(22)19-5-3-4-6-20(19)29-2)21(28)24-17-7-9-18(10-8-17)26-11-13-30-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyUXAQRGLQMSGOFT-INIZCTEOSA-N
MW439.54 g/mol
LogP3.23
Rot. Bonds7

About (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 2080351) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID2080351
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCOc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O3S/c1-16(31-22-25-23-15-27(22)19-5-3-4-6-20(19)29-2)21(28)24-17-7-9-18(10-8-17)26-11-13-30-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyUXAQRGLQMSGOFT-INIZCTEOSA-N
XLogP3.23
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871639
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2091459
(2S)-N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2111881
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51235735
N-(4-morpholin-4-ylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17427271
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792794
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792793
(2R)-N-(3-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40679669
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001194
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40646916
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
(2R)-N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 2474766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 2080351) is (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is UXAQRGLQMSGOFT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16(31-22-25-23-15-27(22)19-5-3-4-6-20(19)29-2)21(28)24-17-7-9-18(10-8-17)26-11-13-30-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 439.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 2080351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).