6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one

C18H18N4O2S — CID 82035152

IUPAC6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCC1CCc2c(sc3nc(-c4ccc5[nH]c(=O)oc5c4)c(CN)n23)C1
InChIInChI=1S/C18H18N4O2S/c1-9-2-5-12-15(6-9)25-17-21-16(13(8-19)22(12)17)10-3-4-11-14(7-10)24-18(23)20-11/h3-4,7,9H,2,5-6,8,19H2,1H3,(H,20,23)
InChIKeyHSWMNHISDDLNQW-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.08
Rot. Bonds2

About 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one

6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 82035152) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID82035152
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCC1CCc2c(sc3nc(-c4ccc5[nH]c(=O)oc5c4)c(CN)n23)C1
InChIInChI=1S/C18H18N4O2S/c1-9-2-5-12-15(6-9)25-17-21-16(13(8-19)22(12)17)10-3-4-11-14(7-10)24-18(23)20-11/h3-4,7,9H,2,5-6,8,19H2,1H3,(H,20,23)
InChIKeyHSWMNHISDDLNQW-UHFFFAOYSA-N
XLogP3.08
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
2,3-dimethyl-6-(2-oxo-3H-1,3-benzoxazol-6-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39200863
2-(4-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036084
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one
CID 82360074
N-[5-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]propanamide
CID 82342362
6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
ethyl 1-[[6-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylate
CID 110311604
2-(2,5-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036334
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(2-methylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116869188
6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116893854
(E)-3-(2,6-dimethyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)prop-2-enoic acid
CID 82035118

Frequently Asked Questions

What is the IUPAC name of 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one (CID 82035152) is 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one is CC1CCc2c(sc3nc(-c4ccc5[nH]c(=O)oc5c4)c(CN)n23)C1.
What is the InChIKey of 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HSWMNHISDDLNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-9-2-5-12-15(6-9)25-17-21-16(13(8-19)22(12)17)10-3-4-11-14(7-10)24-18(23)20-11/h3-4,7,9H,2,5-6,8,19H2,1H3,(H,20,23).
What are the key properties of 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one?
6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 354.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(aminomethyl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82035152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).