(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C20H25N5O3S2 — CID 41178428

IUPAC(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3nccs3)n2CC(C)C)cc1OC
InChIInChI=1S/C20H25N5O3S2/c1-12(2)11-25-17(14-6-7-15(27-4)16(10-14)28-5)23-24-20(25)30-13(3)18(26)22-19-21-8-9-29-19/h6-10,12-13H,11H2,1-5H3,(H,21,22,26)/t13-/m1/s1
InChIKeyYCTTZPRUMOMEJT-CYBMUJFWSA-N
MW447.59 g/mol
LogP4.19
Rot. Bonds9

About (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 41178428) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID41178428
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3nccs3)n2CC(C)C)cc1OC
InChIInChI=1S/C20H25N5O3S2/c1-12(2)11-25-17(14-6-7-15(27-4)16(10-14)28-5)23-24-20(25)30-13(3)18(26)22-19-21-8-9-29-19/h6-10,12-13H,11H2,1-5H3,(H,21,22,26)/t13-/m1/s1
InChIKeyYCTTZPRUMOMEJT-CYBMUJFWSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 95730974
(2S)-2-[[4-benzyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 2216143
(2R)-2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41019949
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
(2S)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7339444
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7394235
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522012
(2S)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 39819198
(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 28523471
(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40975802
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 43869377
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46624289

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 41178428) is (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3nccs3)n2CC(C)C)cc1OC.
What is the InChIKey of (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is YCTTZPRUMOMEJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-12(2)11-25-17(14-6-7-15(27-4)16(10-14)28-5)23-24-20(25)30-13(3)18(26)22-19-21-8-9-29-19/h6-10,12-13H,11H2,1-5H3,(H,21,22,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 447.59 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41178428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).