N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C21H28N4O5S — CID 136877404

IUPACN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESC[C@@]1(NC(=O)CN(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O5S/c1-21(8-10-31(28,29)14-21)24-19(26)13-25(11-15-5-4-9-30-15)12-18-22-17-7-3-2-6-16(17)20(27)23-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,24,26)(H,22,23,27)/t15-,21+/m0/s1
InChIKeyJKIXUWUCTPKEMR-YCRPNKLZSA-N
MW448.55 g/mol
LogP0.60
Rot. Bonds7

About N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 136877404) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
PubChem CID136877404
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC NameN-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESC[C@@]1(NC(=O)CN(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O5S/c1-21(8-10-31(28,29)14-21)24-19(26)13-25(11-15-5-4-9-30-15)12-18-22-17-7-3-2-6-16(17)20(27)23-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,24,26)(H,22,23,27)/t15-,21+/m0/s1
InChIKeyJKIXUWUCTPKEMR-YCRPNKLZSA-N
XLogP0.60
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide with MolForge

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Related Compounds

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 29238107
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 124738796
2-[[oxolan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]-3H-quinazolin-4-one
CID 135928644
2-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135808114
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
2-[[1,3-benzoxazol-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135941862
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789311
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
CID 135920659
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215
(2S)-2-(4-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891643

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The IUPAC name of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 136877404) is N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.
What is the SMILES notation for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The canonical SMILES for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is C[C@@]1(NC(=O)CN(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The InChIKey is JKIXUWUCTPKEMR-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-21(8-10-31(28,29)14-21)24-19(26)13-25(11-15-5-4-9-30-15)12-18-22-17-7-3-2-6-16(17)20(27)23-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,24,26)(H,22,23,27)/t15-,21+/m0/s1.
What are the key properties of N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 448.55 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[[(2S)-oxolan-2-yl]methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 136877404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).