2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H26N4O5S — CID 1309030

IUPAC2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOC(CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C21H26N4O5S/c1-4-28-19(29-5-2)10-11-25-20(27)15-8-6-7-9-16(15)22-21(25)31-13-18(26)23-17-12-14(3)30-24-17/h6-9,12,19H,4-5,10-11,13H2,1-3H3,(H,23,24,26)
InChIKeySVMFKCVXKXZRJH-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.21
Rot. Bonds11

About 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 1309030) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID1309030
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOC(CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C21H26N4O5S/c1-4-28-19(29-5-2)10-11-25-20(27)15-8-6-7-9-16(15)22-21(25)31-13-18(26)23-17-12-14(3)30-24-17/h6-9,12,19H,4-5,10-11,13H2,1-3H3,(H,23,24,26)
InChIKeySVMFKCVXKXZRJH-UHFFFAOYSA-N
XLogP3.21
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyclopentyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 1305053
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2081892
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2429821
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2557016
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563366
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2608338
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2609971
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9551951
2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4852152
2-{[3-(2,2-Diethoxyethyl)-4-oxo-3,4-dihydroquinazolin-2-YL]sulfanyl}-N-(5-methyl-1,2-oxazol-3-YL)acetamide
CID 5057614
1-methyl-2-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-6-oxo-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 7217067
N-(4-amino-2-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)benzamide
CID 135541107

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 1309030) is 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCOC(CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O)OCC.
What is the InChIKey of 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is SVMFKCVXKXZRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-4-28-19(29-5-2)10-11-25-20(27)15-8-6-7-9-16(15)22-21(25)31-13-18(26)23-17-12-14(3)30-24-17/h6-9,12,19H,4-5,10-11,13H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 1309030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).