(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C17H22N2OS2 — CID 99108503

IUPAC(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESC[C@H](N[C@H]1CCO[C@@]2(CCSC2)C1)c1cnc2ccsc2c1
InChIInChI=1S/C17H22N2OS2/c1-12(13-8-16-15(18-10-13)3-6-22-16)19-14-2-5-20-17(9-14)4-7-21-11-17/h3,6,8,10,12,14,19H,2,4-5,7,9,11H2,1H3/t12-,14-,17-/m0/s1
InChIKeyJYHJNCFERKXGDJ-JDFRZJQESA-N
MW334.51 g/mol
LogP4.00
Rot. Bonds3

About (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 99108503) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID99108503
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESC[C@H](N[C@H]1CCO[C@@]2(CCSC2)C1)c1cnc2ccsc2c1
InChIInChI=1S/C17H22N2OS2/c1-12(13-8-16-15(18-10-13)3-6-22-16)19-14-2-5-20-17(9-14)4-7-21-11-17/h3,6,8,10,12,14,19H,2,4-5,7,9,11H2,1H3/t12-,14-,17-/m0/s1
InChIKeyJYHJNCFERKXGDJ-JDFRZJQESA-N
XLogP4.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine with MolForge

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Launch Full Analysis

Related Compounds

6-oxa-2-thiaspiro[4.5]decan-9-yl(thieno[3,2-b]pyridin-6-yl)methanol
CID 81153788
N-[1-(3-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895880
N-(1-pyridin-2-ylethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895334
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
4-ethyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)cyclohexan-1-amine
CID 64830571
N-(1-thiophen-3-ylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79904180
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
2,2,3,3-tetramethyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)cyclopropan-1-amine
CID 79358299
(5S,9S)-N-[(S)-phenyl(pyridin-2-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 129398140
N-[(4-methyloxan-4-yl)methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 103903352
N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)thieno[2,3-d]pyrimidin-4-amine
CID 71847247

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 99108503) is (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is C[C@H](N[C@H]1CCO[C@@]2(CCSC2)C1)c1cnc2ccsc2c1.
What is the InChIKey of (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is JYHJNCFERKXGDJ-JDFRZJQESA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-12(13-8-16-15(18-10-13)3-6-22-16)19-14-2-5-20-17(9-14)4-7-21-11-17/h3,6,8,10,12,14,19H,2,4-5,7,9,11H2,1H3/t12-,14-,17-/m0/s1.
What are the key properties of (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 334.51 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-N-[(1S)-1-thieno[3,2-b]pyridin-6-ylethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 99108503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).