N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide

C17H19N3O5S — CID 74683729

IUPACN-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
SMILESO=C(CCN1C(=O)C2C=C3OCOC3=CC2=NC1=S)NCC1CCCO1
InChIInChI=1S/C17H19N3O5S/c21-15(18-8-10-2-1-5-23-10)3-4-20-16(22)11-6-13-14(25-9-24-13)7-12(11)19-17(20)26/h6-7,10-11H,1-5,8-9H2,(H,18,21)
InChIKeyKOMWCECHXQNLQC-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.64
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide

N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide (PubChem CID 74683729) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
PubChem CID74683729
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
SMILESO=C(CCN1C(=O)C2C=C3OCOC3=CC2=NC1=S)NCC1CCCO1
InChIInChI=1S/C17H19N3O5S/c21-15(18-8-10-2-1-5-23-10)3-4-20-16(22)11-6-13-14(25-9-24-13)7-12(11)19-17(20)26/h6-7,10-11H,1-5,8-9H2,(H,18,21)
InChIKeyKOMWCECHXQNLQC-UHFFFAOYSA-N
XLogP0.64
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8713475
3-(1,5-dimethylpyrazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 35763072
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3830051
N-[[(2S)-oxolan-2-yl]methyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 51373175
2-methylsulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 51109505
2-(1-methylpyrrol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110768911
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 36994619
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843
N'-(oxolan-2-ylmethyl)-N-prop-2-enylbutanediamide
CID 51362590
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
3-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 15993422
3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 91960377

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide (CID 74683729) is N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide is O=C(CCN1C(=O)C2C=C3OCOC3=CC2=NC1=S)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
The InChIKey is KOMWCECHXQNLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c21-15(18-8-10-2-1-5-23-10)3-4-20-16(22)11-6-13-14(25-9-24-13)7-12(11)19-17(20)26/h6-7,10-11H,1-5,8-9H2,(H,18,21).
What are the key properties of N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide?
N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide has a molecular weight of 377.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide is sourced from PubChem (CID 74683729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).