(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C25H29N5O3S — CID 41155960

IUPAC(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H29N5O3S/c1-4-13-30-23(19-5-11-22(32-3)12-6-19)27-28-25(30)34-18(2)24(31)26-20-7-9-21(10-8-20)29-14-16-33-17-15-29/h4-12,18H,1,13-17H2,2-3H3,(H,26,31)/t18-/m0/s1
InChIKeyHNACCJOVSZXPHY-SFHVURJKSA-N
MW479.61 g/mol
LogP4.10
Rot. Bonds9

About (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 41155960) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID41155960
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C25H29N5O3S/c1-4-13-30-23(19-5-11-22(32-3)12-6-19)27-28-25(30)34-18(2)24(31)26-20-7-9-21(10-8-20)29-14-16-33-17-15-29/h4-12,18H,1,13-17H2,2-3H3,(H,26,31)/t18-/m0/s1
InChIKeyHNACCJOVSZXPHY-SFHVURJKSA-N
XLogP4.10
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
(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
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 6500865
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 41003021
(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234611
(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 25392281
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 42902193
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813784
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 41155960) is (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is HNACCJOVSZXPHY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-4-13-30-23(19-5-11-22(32-3)12-6-19)27-28-25(30)34-18(2)24(31)26-20-7-9-21(10-8-20)29-14-16-33-17-15-29/h4-12,18H,1,13-17H2,2-3H3,(H,26,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 479.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 41155960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).