(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C18H23N5O3S2 — CID 8959651

IUPAC(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O3S2/c1-12(17(24)22(2)15-7-10-28(25,26)11-15)27-18-21-20-16(23(18)14-3-4-14)13-5-8-19-9-6-13/h5-6,8-9,12,14-15H,3-4,7,10-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyBOMVWQDKABXHIE-IUODEOHRSA-N
MW421.55 g/mol
LogP1.80
Rot. Bonds6

About (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 8959651) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID8959651
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O3S2/c1-12(17(24)22(2)15-7-10-28(25,26)11-15)27-18-21-20-16(23(18)14-3-4-14)13-5-8-19-9-6-13/h5-6,8-9,12,14-15H,3-4,7,10-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyBOMVWQDKABXHIE-IUODEOHRSA-N
XLogP1.80
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 136755121
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8889951
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8539109
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 17400374
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(2S)-N-carbamoyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8722724
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722609
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 8959651) is (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is BOMVWQDKABXHIE-IUODEOHRSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-12(17(24)22(2)15-7-10-28(25,26)11-15)27-18-21-20-16(23(18)14-3-4-14)13-5-8-19-9-6-13/h5-6,8-9,12,14-15H,3-4,7,10-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 421.55 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 8959651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).