(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane

C16H21N3OS — CID 125014235

IUPAC(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane
SMILESCc1nc(CN2CCOC[C@H](Cc3ccccn3)C2)cs1
InChIInChI=1S/C16H21N3OS/c1-13-18-16(12-21-13)10-19-6-7-20-11-14(9-19)8-15-4-2-3-5-17-15/h2-5,12,14H,6-11H2,1H3/t14-/m1/s1
InChIKeyWKVQUZUNJIJMFF-CQSZACIVSA-N
MW303.43 g/mol
LogP2.54
Rot. Bonds4

About (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane

(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane (PubChem CID 125014235) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane
PubChem CID125014235
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane
SMILESCc1nc(CN2CCOC[C@H](Cc3ccccn3)C2)cs1
InChIInChI=1S/C16H21N3OS/c1-13-18-16(12-21-13)10-19-6-7-20-11-14(9-19)8-15-4-2-3-5-17-15/h2-5,12,14H,6-11H2,1H3/t14-/m1/s1
InChIKeyWKVQUZUNJIJMFF-CQSZACIVSA-N
XLogP2.54
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191
(6S)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125014619
6-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 155983978
(6R)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
CID 124954668
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492378
(6R)-4-(pyridin-2-ylmethyl)-1,4-oxazepan-6-ol
CID 75367760
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
2-methyl-4-[[4-[[(3S)-oxolan-3-yl]methyl]-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 124521611
1-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-2-pyridin-2-ylethanone
CID 131657943
4-[[(7S,8aR)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 125191349
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane (CID 125014235) is (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane is Cc1nc(CN2CCOC[C@H](Cc3ccccn3)C2)cs1.
What is the InChIKey of (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
The InChIKey is WKVQUZUNJIJMFF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-18-16(12-21-13)10-19-6-7-20-11-14(9-19)8-15-4-2-3-5-17-15/h2-5,12,14H,6-11H2,1H3/t14-/m1/s1.
What are the key properties of (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane?
(6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane has a molecular weight of 303.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125014235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).