3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea

C20H22N4O2S — CID 51471427

IUPAC3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea
SMILESCCN1C[C@H](CN(C)C(=O)Nc2nc3ccccc3s2)Oc2ccccc21
InChIInChI=1S/C20H22N4O2S/c1-3-24-13-14(26-17-10-6-5-9-16(17)24)12-23(2)20(25)22-19-21-15-8-4-7-11-18(15)27-19/h4-11,14H,3,12-13H2,1-2H3,(H,21,22,25)/t14-/m0/s1
InChIKeyRKMVLTFAZMKXQG-AWEZNQCLSA-N
MW382.49 g/mol
LogP4.05
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea

3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea (PubChem CID 51471427) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea
PubChem CID51471427
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea
SMILESCCN1C[C@H](CN(C)C(=O)Nc2nc3ccccc3s2)Oc2ccccc21
InChIInChI=1S/C20H22N4O2S/c1-3-24-13-14(26-17-10-6-5-9-16(17)24)12-23(2)20(25)22-19-21-15-8-4-7-11-18(15)27-19/h4-11,14H,3,12-13H2,1-2H3,(H,21,22,25)/t14-/m0/s1
InChIKeyRKMVLTFAZMKXQG-AWEZNQCLSA-N
XLogP4.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
4-acetyl-N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17397572
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 51926766
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea
CID 42936438
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylacetamide
CID 47011864
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 95147952
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 18094513
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24551475
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 52509829

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea (CID 51471427) is 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea is CCN1C[C@H](CN(C)C(=O)Nc2nc3ccccc3s2)Oc2ccccc21.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea?
The InChIKey is RKMVLTFAZMKXQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-24-13-14(26-17-10-6-5-9-16(17)24)12-23(2)20(25)22-19-21-15-8-4-7-11-18(15)27-19/h4-11,14H,3,12-13H2,1-2H3,(H,21,22,25)/t14-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea?
3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea has a molecular weight of 382.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 51471427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).