(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C20H25N5O3S2 — CID 41008061

IUPAC(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCCOc1cc(C)ccc1OCc1nnc(S[C@H](C)C(=O)Nc2nc(C)cs2)n1C
InChIInChI=1S/C20H25N5O3S2/c1-6-27-16-9-12(2)7-8-15(16)28-10-17-23-24-20(25(17)5)30-14(4)18(26)22-19-21-13(3)11-29-19/h7-9,11,14H,6,10H2,1-5H3,(H,21,22,26)/t14-/m1/s1
InChIKeyRKDYATGFXUDIDJ-CQSZACIVSA-N
MW447.59 g/mol
LogP3.99
Rot. Bonds9

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

(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 41008061) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID41008061
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCCOc1cc(C)ccc1OCc1nnc(S[C@H](C)C(=O)Nc2nc(C)cs2)n1C
InChIInChI=1S/C20H25N5O3S2/c1-6-27-16-9-12(2)7-8-15(16)28-10-17-23-24-20(25(17)5)30-14(4)18(26)22-19-21-13(3)11-29-19/h7-9,11,14H,6,10H2,1-5H3,(H,21,22,26)/t14-/m1/s1
InChIKeyRKDYATGFXUDIDJ-CQSZACIVSA-N
XLogP3.99
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 41003037
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 6497810
(2R)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008192
4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40990289
(2R)-2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008078
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41020209
(2S)-N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40990813
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41003008
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487042
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126353426

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 41008061) is (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is CCOc1cc(C)ccc1OCc1nnc(S[C@H](C)C(=O)Nc2nc(C)cs2)n1C.
What is the InChIKey of (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is RKDYATGFXUDIDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-6-27-16-9-12(2)7-8-15(16)28-10-17-23-24-20(25(17)5)30-14(4)18(26)22-19-21-13(3)11-29-19/h7-9,11,14H,6,10H2,1-5H3,(H,21,22,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 447.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41008061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).