2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane

C16H25NS — CID 79117453

IUPAC2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane
SMILESCCc1ccc(CC2(C3CC3)CCCCCN2)s1
InChIInChI=1S/C16H25NS/c1-2-14-8-9-15(18-14)12-16(13-6-7-13)10-4-3-5-11-17-16/h8-9,13,17H,2-7,10-12H2,1H3
InChIKeyUTADVLRPDOJUQB-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.17
Rot. Bonds4

About 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane

2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane (PubChem CID 79117453) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane.

Molecular Properties

Compound Name2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane
PubChem CID79117453
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane
SMILESCCc1ccc(CC2(C3CC3)CCCCCN2)s1
InChIInChI=1S/C16H25NS/c1-2-14-8-9-15(18-14)12-16(13-6-7-13)10-4-3-5-11-17-16/h8-9,13,17H,2-7,10-12H2,1H3
InChIKeyUTADVLRPDOJUQB-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane?
The IUPAC name of 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane (CID 79117453) is 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane.
What is the SMILES notation for 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane?
The canonical SMILES for 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane is CCc1ccc(CC2(C3CC3)CCCCCN2)s1.
What is the InChIKey of 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane?
The InChIKey is UTADVLRPDOJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-2-14-8-9-15(18-14)12-16(13-6-7-13)10-4-3-5-11-17-16/h8-9,13,17H,2-7,10-12H2,1H3.
What are the key properties of 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane?
2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane has a molecular weight of 263.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(5-ethylthiophen-2-yl)methyl]azepane is sourced from PubChem (CID 79117453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).