N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide

C23H32N4O4S2 — CID 30281892

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCC(C)CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H32N4O4S2/c1-17(2)13-27(18-7-12-33(29,30)16-18)22(28)15-32-23-19-5-3-4-6-20(19)24-21(25-23)14-26-8-10-31-11-9-26/h3-6,17-18H,7-16H2,1-2H3/t18-/m1/s1
InChIKeyWQVCXXXQXZIOCX-GOSISDBHSA-N
MW492.67 g/mol
LogP2.23
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 30281892) has the molecular formula C23H32N4O4S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID30281892
Molecular FormulaC23H32N4O4S2
Molecular Weight492.67 g/mol
Exact Mass492.19
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCC(C)CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H32N4O4S2/c1-17(2)13-27(18-7-12-33(29,30)16-18)22(28)15-32-23-19-5-3-4-6-20(19)24-21(25-23)14-26-8-10-31-11-9-26/h3-6,17-18H,7-16H2,1-2H3/t18-/m1/s1
InChIKeyWQVCXXXQXZIOCX-GOSISDBHSA-N
XLogP2.23
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282204
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30282196
2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 51928613
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 25451111
N-(2-cyanoethyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 16579470
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 17440826
N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-(thiophen-3-ylmethyl)acetamide
CID 25451624
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 4535681
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 46678837
1-(2,5-dimethylthiophen-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylethanone
CID 17489315

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide (CID 30281892) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide is CC(C)CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is WQVCXXXQXZIOCX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N4O4S2/c1-17(2)13-27(18-7-12-33(29,30)16-18)22(28)15-32-23-19-5-3-4-6-20(19)24-21(25-23)14-26-8-10-31-11-9-26/h3-6,17-18H,7-16H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 492.67 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 30281892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).