N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C15H23NOS2 — CID 79904180

IUPACN-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(NC1CCOC2(CCSCC2)C1)c1ccsc1
InChIInChI=1S/C15H23NOS2/c1-12(13-3-7-19-11-13)16-14-2-6-17-15(10-14)4-8-18-9-5-15/h3,7,11-12,14,16H,2,4-6,8-10H2,1H3
InChIKeyXSMNOBANHZDGAG-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.84
Rot. Bonds3

About N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79904180) has the molecular formula C15H23NOS2 and a molecular weight of 297.49 g/mol. Its IUPAC name is N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79904180
Molecular FormulaC15H23NOS2
Molecular Weight297.49 g/mol
Exact Mass297.12
IUPAC NameN-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCC(NC1CCOC2(CCSCC2)C1)c1ccsc1
InChIInChI=1S/C15H23NOS2/c1-12(13-3-7-19-11-13)16-14-2-6-17-15(10-14)4-8-18-9-5-15/h3,7,11-12,14,16H,2,4-6,8-10H2,1H3
InChIKeyXSMNOBANHZDGAG-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(furan-2-yl)ethyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894827
N-(1-thiophen-3-ylethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 62842188
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-3-yl)methanol
CID 79900947
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
2,2-dimethyl-N-(1-thiophen-3-ylethyl)-1,3-dioxan-5-amine
CID 104585287
(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 99108503
N-[1-(4-fluorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79895662
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 81348055
N-(1-thiophen-3-ylpropan-2-yl)-6-oxaspiro[4.5]decan-9-amine
CID 79895083
N-[1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895765
N-[(1S)-1-(furan-2-yl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81400625
N-[(1R)-1-(4-bromophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 81360031

Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79904180) is N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is CC(NC1CCOC2(CCSCC2)C1)c1ccsc1.
What is the InChIKey of N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is XSMNOBANHZDGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS2/c1-12(13-3-7-19-11-13)16-14-2-6-17-15(10-14)4-8-18-9-5-15/h3,7,11-12,14,16H,2,4-6,8-10H2,1H3.
What are the key properties of N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 297.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79904180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).