7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H21N5O4S — CID 51654271

IUPAC7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)sc2n1
InChIInChI=1S/C20H21N5O4S/c1-13-10-18(26)25-20(21-13)30-17(22-25)12-24-11-16(19(27)23-6-8-28-9-7-23)29-15-5-3-2-4-14(15)24/h2-5,10,16H,6-9,11-12H2,1H3/t16-/m0/s1
InChIKeyNJDCJFFNLQVABY-INIZCTEOSA-N
MW427.49 g/mol
LogP1.09
Rot. Bonds3

About 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51654271) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51654271
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)sc2n1
InChIInChI=1S/C20H21N5O4S/c1-13-10-18(26)25-20(21-13)30-17(22-25)12-24-11-16(19(27)23-6-8-28-9-7-23)29-15-5-3-2-4-14(15)24/h2-5,10,16H,6-9,11-12H2,1H3/t16-/m0/s1
InChIKeyNJDCJFFNLQVABY-INIZCTEOSA-N
XLogP1.09
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

7-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9155350
6,7-dimethyl-4-[[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]chromen-2-one
CID 26388023
[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 42949457
morpholin-4-yl-[4-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 51120603
4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 119934699
[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 42946093
N-[1-(3,4-dimethylphenyl)ethyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631548
1-(2,3-dihydroindol-1-yl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9157107
N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343184
4-methyl-3-[2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-1,3-thiazol-2-one
CID 9450417
2-[(6-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 139002858
2-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51645334

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51654271) is 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)sc2n1.
What is the InChIKey of 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NJDCJFFNLQVABY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-13-10-18(26)25-20(21-13)30-17(22-25)12-24-11-16(19(27)23-6-8-28-9-7-23)29-15-5-3-2-4-14(15)24/h2-5,10,16H,6-9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 427.49 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51654271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).