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

C26H31N5O3S — CID 25392281

IUPAC(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H31N5O3S/c1-4-12-31-24(18-34-23-7-5-6-19(2)17-23)28-29-26(31)35-20(3)25(32)27-21-8-10-22(11-9-21)30-13-15-33-16-14-30/h4-11,17,20H,1,12-16,18H2,2-3H3,(H,27,32)/t20-/m0/s1
InChIKeyGNJANCJNBGALPC-FQEVSTJZSA-N
MW493.63 g/mol
LogP4.31
Rot. Bonds10

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

(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 25392281) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID25392281
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H31N5O3S/c1-4-12-31-24(18-34-23-7-5-6-19(2)17-23)28-29-26(31)35-20(3)25(32)27-21-8-10-22(11-9-21)30-13-15-33-16-14-30/h4-11,17,20H,1,12-16,18H2,2-3H3,(H,27,32)/t20-/m0/s1
InChIKeyGNJANCJNBGALPC-FQEVSTJZSA-N
XLogP4.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.31
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

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-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818987
(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 41155960
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 21378241
1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 8554853
N-(4-chlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378220
N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782159
(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40614363
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 7420798
N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013784
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7819049
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 43024266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (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) is (2S)-2-[[5-[(3-methylphenoxy)methyl]-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-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is GNJANCJNBGALPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-4-12-31-24(18-34-23-7-5-6-19(2)17-23)28-29-26(31)35-20(3)25(32)27-21-8-10-22(11-9-21)30-13-15-33-16-14-30/h4-11,17,20H,1,12-16,18H2,2-3H3,(H,27,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 493.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 25392281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).