N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C11H18N2O3S — CID 54914546

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCc1nc(CNCC2CCS(=O)(=O)C2)oc1C
InChIInChI=1S/C11H18N2O3S/c1-8-9(2)16-11(13-8)6-12-5-10-3-4-17(14,15)7-10/h10,12H,3-7H2,1-2H3
InChIKeyPMLNQIAAMLRZNP-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.82
Rot. Bonds4

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 54914546) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID54914546
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCc1nc(CNCC2CCS(=O)(=O)C2)oc1C
InChIInChI=1S/C11H18N2O3S/c1-8-9(2)16-11(13-8)6-12-5-10-3-4-17(14,15)7-10/h10,12H,3-7H2,1-2H3
InChIKeyPMLNQIAAMLRZNP-UHFFFAOYSA-N
XLogP0.82
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63924723
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methylcyclohexyl)methanamine
CID 102673152
1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
CID 62741194
1-(1,1-dioxothiolan-3-yl)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine
CID 61058402
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
CID 61058021
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropanecarboxamide
CID 103623190
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,5-dimethyloxolan-2-yl)methanamine
CID 106372885
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]hydroxylamine
CID 82594349
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 54914546) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is Cc1nc(CNCC2CCS(=O)(=O)C2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is PMLNQIAAMLRZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8-9(2)16-11(13-8)6-12-5-10-3-4-17(14,15)7-10/h10,12H,3-7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 258.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 54914546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).