N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C16H21N5O3S — CID 136637289

IUPACN-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)c3c(n12)CCCC3)NCC1CCCO1
InChIInChI=1S/C16H21N5O3S/c22-13(17-8-10-4-3-7-24-10)9-25-16-20-19-15-18-14(23)11-5-1-2-6-12(11)21(15)16/h10H,1-9H2,(H,17,22)(H,18,19,23)
InChIKeyJBDHVQVNPYNYMX-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.68
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 136637289) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID136637289
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)c3c(n12)CCCC3)NCC1CCCO1
InChIInChI=1S/C16H21N5O3S/c22-13(17-8-10-4-3-7-24-10)9-25-16-20-19-15-18-14(23)11-5-1-2-6-12(11)21(15)16/h10H,1-9H2,(H,17,22)(H,18,19,23)
InChIKeyJBDHVQVNPYNYMX-UHFFFAOYSA-N
XLogP0.68
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877477
N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637262
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7185369
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9378471
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
N-(oxolan-2-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 2939254
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4534476
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5056915
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6565893
N-[[(2S)-oxolan-2-yl]methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 8010759
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7183957

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 136637289) is N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)c3c(n12)CCCC3)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is JBDHVQVNPYNYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c22-13(17-8-10-4-3-7-24-10)9-25-16-20-19-15-18-14(23)11-5-1-2-6-12(11)21(15)16/h10H,1-9H2,(H,17,22)(H,18,19,23).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 363.44 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).