3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea

C18H23N3O2S — CID 97065895

IUPAC3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
SMILESCc1noc(C)c1CN(C)C(=O)NC[C@@H]1SCCc2ccccc21
InChIInChI=1S/C18H23N3O2S/c1-12-16(13(2)23-20-12)11-21(3)18(22)19-10-17-15-7-5-4-6-14(15)8-9-24-17/h4-7,17H,8-11H2,1-3H3,(H,19,22)/t17-/m0/s1
InChIKeyAXFZQPHIVCBOGE-KRWDZBQOSA-N
MW345.47 g/mol
LogP3.46
Rot. Bonds4

About 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea

3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea (PubChem CID 97065895) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
PubChem CID97065895
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
SMILESCc1noc(C)c1CN(C)C(=O)NC[C@@H]1SCCc2ccccc21
InChIInChI=1S/C18H23N3O2S/c1-12-16(13(2)23-20-12)11-21(3)18(22)19-10-17-15-7-5-4-6-14(15)8-9-24-17/h4-7,17H,8-11H2,1-3H3,(H,19,22)/t17-/m0/s1
InChIKeyAXFZQPHIVCBOGE-KRWDZBQOSA-N
XLogP3.46
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea (CID 97065895) is 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea is Cc1noc(C)c1CN(C)C(=O)NC[C@@H]1SCCc2ccccc21.
What is the InChIKey of 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea?
The InChIKey is AXFZQPHIVCBOGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-16(13(2)23-20-12)11-21(3)18(22)19-10-17-15-7-5-4-6-14(15)8-9-24-17/h4-7,17H,8-11H2,1-3H3,(H,19,22)/t17-/m0/s1.
What are the key properties of 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea?
3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea has a molecular weight of 345.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 97065895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).