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

C18H21N5O2S — CID 51645334

IUPAC2-[[(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
SMILESCCN1C[C@@H](CN(C)c2nn3c(=O)cc(C)nc3s2)Oc2ccccc21
InChIInChI=1S/C18H21N5O2S/c1-4-22-11-13(25-15-8-6-5-7-14(15)22)10-21(3)18-20-23-16(24)9-12(2)19-17(23)26-18/h5-9,13H,4,10-11H2,1-3H3/t13-/m1/s1
InChIKeyRQCUGSKEBMXWCX-CYBMUJFWSA-N
MW371.47 g/mol
LogP2.18
Rot. Bonds4

About 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

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 (PubChem CID 51645334) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID51645334
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[[(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
SMILESCCN1C[C@@H](CN(C)c2nn3c(=O)cc(C)nc3s2)Oc2ccccc21
InChIInChI=1S/C18H21N5O2S/c1-4-22-11-13(25-15-8-6-5-7-14(15)22)10-21(3)18-20-23-16(24)9-12(2)19-17(23)26-18/h5-9,13H,4,10-11H2,1-3H3/t13-/m1/s1
InChIKeyRQCUGSKEBMXWCX-CYBMUJFWSA-N
XLogP2.18
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C[C@@H](CN(C)c2nn3c(=O)cc(C)nc3s2)Oc2ccccc21.
What is the InChIKey of 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?
The InChIKey is RQCUGSKEBMXWCX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-4-22-11-13(25-15-8-6-5-7-14(15)22)10-21(3)18-20-23-16(24)9-12(2)19-17(23)26-18/h5-9,13H,4,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 371.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51645334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).