1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine

C9H14N2O3S — CID 61058021

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
SMILESO=S1(=O)CCC(CNCc2cnoc2)C1
InChIInChI=1S/C9H14N2O3S/c12-15(13)2-1-8(7-15)3-10-4-9-5-11-14-6-9/h5-6,8,10H,1-4,7H2
InChIKeyKNACPTZMGWRMRL-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.20
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine

1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine (PubChem CID 61058021) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
PubChem CID61058021
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
SMILESO=S1(=O)CCC(CNCc2cnoc2)C1
InChIInChI=1S/C9H14N2O3S/c12-15(13)2-1-8(7-15)3-10-4-9-5-11-14-6-9/h5-6,8,10H,1-4,7H2
InChIKeyKNACPTZMGWRMRL-UHFFFAOYSA-N
XLogP0.20
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420574
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881915
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 54914546
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine (CID 61058021) is 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine is O=S1(=O)CCC(CNCc2cnoc2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine?
The InChIKey is KNACPTZMGWRMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c12-15(13)2-1-8(7-15)3-10-4-9-5-11-14-6-9/h5-6,8,10H,1-4,7H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine?
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine has a molecular weight of 230.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine is sourced from PubChem (CID 61058021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).