(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide

C16H18N4O3S — CID 137036840

IUPAC(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@H](C(=O)NCc2nc3ccccc3c(=O)[nH]2)NC1=O
InChIInChI=1S/C16H18N4O3S/c1-16(2)15(23)19-11(8-24-16)14(22)17-7-12-18-10-6-4-3-5-9(10)13(21)20-12/h3-6,11H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,18,20,21)/t11-/m1/s1
InChIKeyYYNMRJVIORKDDS-LLVKDONJSA-N
MW346.41 g/mol
LogP0.55
Rot. Bonds3

About (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide

(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide (PubChem CID 137036840) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
PubChem CID137036840
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
SMILESCC1(C)SC[C@H](C(=O)NCc2nc3ccccc3c(=O)[nH]2)NC1=O
InChIInChI=1S/C16H18N4O3S/c1-16(2)15(23)19-11(8-24-16)14(22)17-7-12-18-10-6-4-3-5-9(10)13(21)20-12/h3-6,11H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,18,20,21)/t11-/m1/s1
InChIKeyYYNMRJVIORKDDS-LLVKDONJSA-N
XLogP0.55
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide with MolForge

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 118771248
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 136811645
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 167985401
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136967913
(3S)-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125170958
(3R)-1-cycloheptyl-6-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
CID 136696816
(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125162951
2-[[(4-methyloxan-4-yl)amino]methyl]-3H-quinazolin-4-one
CID 136984258
6,6-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxothiomorpholine-3-carboxamide
CID 118785839
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 135860483
2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
CID 136991880
N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclohexanecarboxamide
CID 136767866

Frequently Asked Questions

What is the IUPAC name of (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide?
The IUPAC name of (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide (CID 137036840) is (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide is CC1(C)SC[C@H](C(=O)NCc2nc3ccccc3c(=O)[nH]2)NC1=O.
What is the InChIKey of (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide?
The InChIKey is YYNMRJVIORKDDS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2)15(23)19-11(8-24-16)14(22)17-7-12-18-10-6-4-3-5-9(10)13(21)20-12/h3-6,11H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,18,20,21)/t11-/m1/s1.
What are the key properties of (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide?
(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 137036840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).