9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H22N2OS — CID 104585119

IUPAC9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCC(C)c1nccs1
InChIInChI=1S/C17H22N2OS/c1-12-5-3-6-14-15(7-4-9-20-16(12)14)19-11-13(2)17-18-8-10-21-17/h3,5-6,8,10,13,15,19H,4,7,9,11H2,1-2H3
InChIKeySCBRCVPEDLPCEW-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.06
Rot. Bonds4

About 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 104585119) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID104585119
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCC(C)c1nccs1
InChIInChI=1S/C17H22N2OS/c1-12-5-3-6-14-15(7-4-9-20-16(12)14)19-11-13(2)17-18-8-10-21-17/h3,5-6,8,10,13,15,19H,4,7,9,11H2,1-2H3
InChIKeySCBRCVPEDLPCEW-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 104585119) is 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NCC(C)c1nccs1.
What is the InChIKey of 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is SCBRCVPEDLPCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12-5-3-6-14-15(7-4-9-20-16(12)14)19-11-13(2)17-18-8-10-21-17/h3,5-6,8,10,13,15,19H,4,7,9,11H2,1-2H3.
What are the key properties of 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 302.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[2-(1,3-thiazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 104585119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).