1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine

C13H14N2OS — CID 106417654

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
SMILESc1ccc2c(c1)CC(CNCc1ccno1)S2
InChIInChI=1S/C13H14N2OS/c1-2-4-13-10(3-1)7-12(17-13)9-14-8-11-5-6-15-16-11/h1-6,12,14H,7-9H2
InChIKeyMBAJPLYNFZPJTG-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.48
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine (PubChem CID 106417654) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
PubChem CID106417654
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
SMILESc1ccc2c(c1)CC(CNCc1ccno1)S2
InChIInChI=1S/C13H14N2OS/c1-2-4-13-10(3-1)7-12(17-13)9-14-8-11-5-6-15-16-11/h1-6,12,14H,7-9H2
InChIKeyMBAJPLYNFZPJTG-UHFFFAOYSA-N
XLogP2.48
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 106372033
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 106372736
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 79222491
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 79222628
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,3-diamine
CID 79221945
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pentan-1-amine
CID 79213710
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
CID 106188620
3-[(2,3-dihydro-1-benzothiophen-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 106129491
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
CID 79227259
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
CID 79214063
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107412803
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045174

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine (CID 106417654) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine is c1ccc2c(c1)CC(CNCc1ccno1)S2.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine?
The InChIKey is MBAJPLYNFZPJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-4-13-10(3-1)7-12(17-13)9-14-8-11-5-6-15-16-11/h1-6,12,14H,7-9H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine has a molecular weight of 246.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine is sourced from PubChem (CID 106417654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).