(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide

C21H28N4O4S2 — CID 30282196

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O4S2/c1-15(21(26)24(2)16-7-12-31(27,28)14-16)30-20-17-5-3-4-6-18(17)22-19(23-20)13-25-8-10-29-11-9-25/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyXEWZLJUNHALKTO-JKSUJKDBSA-N
MW464.61 g/mol
LogP1.59
Rot. Bonds6

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 30282196) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID30282196
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O4S2/c1-15(21(26)24(2)16-7-12-31(27,28)14-16)30-20-17-5-3-4-6-18(17)22-19(23-20)13-25-8-10-29-11-9-25/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyXEWZLJUNHALKTO-JKSUJKDBSA-N
XLogP1.59
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.59
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
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 30281892
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylpropanamide
CID 24530271
(2S)-N-(4-methylphenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 30239510
N-(cyclohexylmethyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46679027
1-(4-chlorophenyl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 16581408
2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55497939
1-(1H-indol-3-yl)-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropan-1-one
CID 42929503
N-[(4-fluorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46687739
(2S)-2-(4-anilinoquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40967795
N-[2-(difluoromethoxy)phenyl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24585275
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylacetamide
CID 25451111

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide (CID 30282196) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide is C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is XEWZLJUNHALKTO-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-15(21(26)24(2)16-7-12-31(27,28)14-16)30-20-17-5-3-4-6-18(17)22-19(23-20)13-25-8-10-29-11-9-25/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 464.61 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 30282196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).