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

C23H27N5O3S — CID 40796015

IUPAC(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n[nH]1
InChIInChI=1S/C23H27N5O3S/c1-16-5-3-4-6-20(16)31-15-21-25-23(27-26-21)32-17(2)22(29)24-18-7-9-19(10-8-18)28-11-13-30-14-12-28/h3-10,17H,11-15H2,1-2H3,(H,24,29)(H,25,26,27)/t17-/m1/s1
InChIKeyGUHMKUPJPRRRHG-QGZVFWFLSA-N
MW453.57 g/mol
LogP3.65
Rot. Bonds8

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

(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 40796015) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID40796015
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n[nH]1
InChIInChI=1S/C23H27N5O3S/c1-16-5-3-4-6-20(16)31-15-21-25-23(27-26-21)32-17(2)22(29)24-18-7-9-19(10-8-18)28-11-13-30-14-12-28/h3-10,17H,11-15H2,1-2H3,(H,24,29)(H,25,26,27)/t17-/m1/s1
InChIKeyGUHMKUPJPRRRHG-QGZVFWFLSA-N
XLogP3.65
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide
CID 8634881
(2R)-N-cyclopropyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8634877
(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8634896
2-[methyl-[3-(2-methylphenoxy)propyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 55869108
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16587832
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 650940
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide
CID 17445744
(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 25339313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 40796015) is (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n[nH]1.
What is the InChIKey of (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is GUHMKUPJPRRRHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-5-3-4-6-20(16)31-15-21-25-23(27-26-21)32-17(2)22(29)24-18-7-9-19(10-8-18)28-11-13-30-14-12-28/h3-10,17H,11-15H2,1-2H3,(H,24,29)(H,25,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 453.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 40796015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).