N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C17H25NOS2 — CID 79899872

IUPACN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESc1cc2c(s1)CCCC2NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H25NOS2/c1-2-15(14-5-9-21-16(14)3-1)18-13-4-8-19-17(12-13)6-10-20-11-7-17/h5,9,13,15,18H,1-4,6-8,10-12H2
InChIKeyMLBCGWAZENTDTE-UHFFFAOYSA-N
MW323.53 g/mol
LogP4.16
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79899872) has the molecular formula C17H25NOS2 and a molecular weight of 323.53 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79899872
Molecular FormulaC17H25NOS2
Molecular Weight323.53 g/mol
Exact Mass323.14
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESc1cc2c(s1)CCCC2NC1CCOC2(CCSCC2)C1
InChIInChI=1S/C17H25NOS2/c1-2-15(14-5-9-21-16(14)3-1)18-13-4-8-19-17(12-13)6-10-20-11-7-17/h5,9,13,15,18H,1-4,6-8,10-12H2
InChIKeyMLBCGWAZENTDTE-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine with MolForge

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Related Compounds

2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
CID 113429660
(5R,9R)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 129425296
N-(3,3,5,5-tetramethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115998919
N-(4,4-dimethylthian-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 79948113
N-(2,2,3,3-tetramethylcyclopropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903238
N-(4-tert-butylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63476354
2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 84595467
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
1-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)piperidin-4-amine
CID 79898198
N-(2-methyloxolan-3-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 82725580
N-cyclohexyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898216
N-(1-thiophen-2-ylpropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895590

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79899872) is N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is c1cc2c(s1)CCCC2NC1CCOC2(CCSCC2)C1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is MLBCGWAZENTDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS2/c1-2-15(14-5-9-21-16(14)3-1)18-13-4-8-19-17(12-13)6-10-20-11-7-17/h5,9,13,15,18H,1-4,6-8,10-12H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 323.53 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79899872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).