N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine

C12H19NOS — CID 81398399

IUPACN-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine
SMILESC[C@H](NC1CCCOCC1)c1cccs1
InChIInChI=1S/C12H19NOS/c1-10(12-5-3-9-15-12)13-11-4-2-7-14-8-6-11/h3,5,9-11,13H,2,4,6-8H2,1H3/t10-,11?/m0/s1
InChIKeyPGOLMYCDPVOPOK-VUWPPUDQSA-N
MW225.36 g/mol
LogP2.97
Rot. Bonds3

About N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine

N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine (PubChem CID 81398399) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine
PubChem CID81398399
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine
SMILESC[C@H](NC1CCCOCC1)c1cccs1
InChIInChI=1S/C12H19NOS/c1-10(12-5-3-9-15-12)13-11-4-2-7-14-8-6-11/h3,5,9-11,13H,2,4,6-8H2,1H3/t10-,11?/m0/s1
InChIKeyPGOLMYCDPVOPOK-VUWPPUDQSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine?
The IUPAC name of N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine (CID 81398399) is N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine.
What is the SMILES notation for N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine?
The canonical SMILES for N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine is C[C@H](NC1CCCOCC1)c1cccs1.
What is the InChIKey of N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine?
The InChIKey is PGOLMYCDPVOPOK-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(12-5-3-9-15-12)13-11-4-2-7-14-8-6-11/h3,5,9-11,13H,2,4,6-8H2,1H3/t10-,11?/m0/s1.
What are the key properties of N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine?
N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine has a molecular weight of 225.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine is sourced from PubChem (CID 81398399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).