N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

C13H17N3OS — CID 74245503

IUPACN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCN(Cc1nccs1)Cc1noc2c1CCCC2
InChIInChI=1S/C13H17N3OS/c1-16(9-13-14-6-7-18-13)8-11-10-4-2-3-5-12(10)17-15-11/h6-7H,2-5,8-9H2,1H3
InChIKeyDFQLPOAKQJWOQY-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.64
Rot. Bonds4

About N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine (PubChem CID 74245503) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
PubChem CID74245503
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCN(Cc1nccs1)Cc1noc2c1CCCC2
InChIInChI=1S/C13H17N3OS/c1-16(9-13-14-6-7-18-13)8-11-10-4-2-3-5-12(10)17-15-11/h6-7H,2-5,8-9H2,1H3
InChIKeyDFQLPOAKQJWOQY-UHFFFAOYSA-N
XLogP2.64
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine?
The IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine (CID 74245503) is N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine.
What is the SMILES notation for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine?
The canonical SMILES for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine is CN(Cc1nccs1)Cc1noc2c1CCCC2.
What is the InChIKey of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine?
The InChIKey is DFQLPOAKQJWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16(9-13-14-6-7-18-13)8-11-10-4-2-3-5-12(10)17-15-11/h6-7H,2-5,8-9H2,1H3.
What are the key properties of N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine?
N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine has a molecular weight of 263.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 74245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).