N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C17H22N2O3S2 — CID 45236111

IUPACN-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1nc(-c2ccc(C)s2)oc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O3S2/c1-4-8-19(14-7-9-24(20,21)11-14)10-15-13(3)22-17(18-15)16-6-5-12(2)23-16/h4-6,14H,1,7-11H2,2-3H3
InChIKeyAVTHSFCPMIWMGL-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.20
Rot. Bonds6

About N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine

N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 45236111) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound NameN-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID45236111
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC NameN-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1nc(-c2ccc(C)s2)oc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O3S2/c1-4-8-19(14-7-9-24(20,21)11-14)10-15-13(3)22-17(18-15)16-6-5-12(2)23-16/h4-6,14H,1,7-11H2,2-3H3
InChIKeyAVTHSFCPMIWMGL-UHFFFAOYSA-N
XLogP3.20
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 35035304
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-prop-2-enylacetamide
CID 51124309
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 50957764
5-[[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 30936980
(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 95173693
2-[[(3R)-1,1-dioxothiolan-3-yl]-[[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]amino]ethanol
CID 28667706
(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 129401308
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45214672
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 95628081
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110411840
2-[cyclopropyl-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]amino]acetic acid
CID 60834843

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 45236111) is N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(Cc1nc(-c2ccc(C)s2)oc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is AVTHSFCPMIWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-4-8-19(14-7-9-24(20,21)11-14)10-15-13(3)22-17(18-15)16-6-5-12(2)23-16/h4-6,14H,1,7-11H2,2-3H3.
What are the key properties of N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 366.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 45236111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).