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

C19H19N3OS — CID 126812434

IUPACN-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
SMILESc1ccc(-c2nc(CNC3CCc4ccccc4OC3)cs2)nc1
InChIInChI=1S/C19H19N3OS/c1-2-7-18-14(5-1)8-9-15(12-23-18)21-11-16-13-24-19(22-16)17-6-3-4-10-20-17/h1-7,10,13,15,21H,8-9,11-12H2
InChIKeyGXQWDADRWRQILH-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.69
Rot. Bonds4

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

N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine (PubChem CID 126812434) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine.

Molecular Properties

Compound NameN-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
PubChem CID126812434
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
SMILESc1ccc(-c2nc(CNC3CCc4ccccc4OC3)cs2)nc1
InChIInChI=1S/C19H19N3OS/c1-2-7-18-14(5-1)8-9-15(12-23-18)21-11-16-13-24-19(22-16)17-6-3-4-10-20-17/h1-7,10,13,15,21H,8-9,11-12H2
InChIKeyGXQWDADRWRQILH-UHFFFAOYSA-N
XLogP3.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine with MolForge

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Related Compounds

N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine
CID 43234356
1,1-dioxo-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]thian-4-amine
CID 43778614
4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]pyrrolidin-2-one
CID 106184210
2-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]cyclopropan-1-amine
CID 62396715
1-cyclobutyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 115768471
1-cyclohexyl-3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784317
1-cyclopentyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]ethanol
CID 111425385
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanamine
CID 103701918
N'-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 55025320
(5S)-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 95588913
N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]oxolane-2-carboxamide
CID 108748806
N'-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine
CID 60893739

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The IUPAC name of N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine (CID 126812434) is N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine.
What is the SMILES notation for N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The canonical SMILES for N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine is c1ccc(-c2nc(CNC3CCc4ccccc4OC3)cs2)nc1.
What is the InChIKey of N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The InChIKey is GXQWDADRWRQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-2-7-18-14(5-1)8-9-15(12-23-18)21-11-16-13-24-19(22-16)17-6-3-4-10-20-17/h1-7,10,13,15,21H,8-9,11-12H2.
What are the key properties of N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine has a molecular weight of 337.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine is sourced from PubChem (CID 126812434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).