4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C16H26N2OS — CID 74230280

IUPAC4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1ccsc1CN1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C16H26N2OS/c1-14-5-10-20-16(14)13-18-8-4-9-19-15(12-18)11-17-6-2-3-7-17/h5,10,15H,2-4,6-9,11-13H2,1H3
InChIKeyFKPWRBDKLQMGEG-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.74
Rot. Bonds4

About 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 74230280) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID74230280
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1ccsc1CN1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C16H26N2OS/c1-14-5-10-20-16(14)13-18-8-4-9-19-15(12-18)11-17-6-2-3-7-17/h5,10,15H,2-4,6-9,11-13H2,1H3
InChIKeyFKPWRBDKLQMGEG-UHFFFAOYSA-N
XLogP2.74
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylthiophen-2-yl)methyl]-2-(pyrimidin-2-yloxymethyl)morpholine
CID 74228170
[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 54793852
[(3R)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 129359759
(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 99926715
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
2-[[4,6-bis(prop-2-enoxy)-1,3,5-triazin-2-yl]oxymethyl]-4-[(3-methylthiophen-2-yl)methyl]morpholine
CID 3745600
1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carbohydrazide
CID 54793677
(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 29000867
(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124814911
[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62068987
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 77089940
1-[2-methyl-4-[[4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]ethanone
CID 74225388

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 74230280) is 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is Cc1ccsc1CN1CCCOC(CN2CCCC2)C1.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is FKPWRBDKLQMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-14-5-10-20-16(14)13-18-8-4-9-19-15(12-18)11-17-6-2-3-7-17/h5,10,15H,2-4,6-9,11-13H2,1H3.
What are the key properties of 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 294.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74230280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).