3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one

C14H13ClN2O2S — CID 8892909

IUPAC3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc(Cl)s1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C14H13ClN2O2S/c1-16(8-10-6-7-13(15)20-10)9-17-11-4-2-3-5-12(11)19-14(17)18/h2-7H,8-9H2,1H3
InChIKeyXROGJCMCWWRDGH-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.40
Rot. Bonds4

About 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one

3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one (PubChem CID 8892909) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
PubChem CID8892909
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCN(Cc1ccc(Cl)s1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C14H13ClN2O2S/c1-16(8-10-6-7-13(15)20-10)9-17-11-4-2-3-5-12(11)19-14(17)18/h2-7H,8-9H2,1H3
InChIKeyXROGJCMCWWRDGH-UHFFFAOYSA-N
XLogP3.40
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46576586
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
CID 9282371
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9318404
2-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]isoindole-1,3-dione
CID 8787066
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]amino]acetamide
CID 8005781
3-[[2-(4-bromophenoxy)ethyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 17467843
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171902
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8986745
5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 90675980
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one (CID 8892909) is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one is CN(Cc1ccc(Cl)s1)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is XROGJCMCWWRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-16(8-10-6-7-13(15)20-10)9-17-11-4-2-3-5-12(11)19-14(17)18/h2-7H,8-9H2,1H3.
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 308.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 8892909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).