(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C17H26N6O2S2 — CID 28523471

IUPAC(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)Cn1c(CN2CCOCC2)nnc1S[C@@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C17H26N6O2S2/c1-12(2)10-23-14(11-22-5-7-25-8-6-22)20-21-17(23)27-13(3)15(24)19-16-18-4-9-26-16/h4,9,12-13H,5-8,10-11H2,1-3H3,(H,18,19,24)/t13-/m0/s1
InChIKeyOPGXBIZJCBBUJS-ZDUSSCGKSA-N
MW410.57 g/mol
LogP2.34
Rot. Bonds8

About (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 28523471) has the molecular formula C17H26N6O2S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID28523471
Molecular FormulaC17H26N6O2S2
Molecular Weight410.57 g/mol
Exact Mass410.16
IUPAC Name(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)Cn1c(CN2CCOCC2)nnc1S[C@@H](C)C(=O)Nc1nccs1
InChIInChI=1S/C17H26N6O2S2/c1-12(2)10-23-14(11-22-5-7-25-8-6-22)20-21-17(23)27-13(3)15(24)19-16-18-4-9-26-16/h4,9,12-13H,5-8,10-11H2,1-3H3,(H,18,19,24)/t13-/m0/s1
InChIKeyOPGXBIZJCBBUJS-ZDUSSCGKSA-N
XLogP2.34
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17017769
(2R)-2-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 41133816
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923
(2S)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 95730974
(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
(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
(2R)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990164
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6495743
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7394235
(2S)-2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (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) is (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CC(C)Cn1c(CN2CCOCC2)nnc1S[C@@H](C)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OPGXBIZJCBBUJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6O2S2/c1-12(2)10-23-14(11-22-5-7-25-8-6-22)20-21-17(23)27-13(3)15(24)19-16-18-4-9-26-16/h4,9,12-13H,5-8,10-11H2,1-3H3,(H,18,19,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 410.57 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 28523471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).