(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C16H18FN3O3S2 — CID 124520610

IUPAC(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[C@@]2(C[C@H](Nc3nccs3)CO2)C1
InChIInChI=1S/C16H18FN3O3S2/c17-12-1-3-14(4-2-12)25(21,22)20-7-5-16(11-20)9-13(10-23-16)19-15-18-6-8-24-15/h1-4,6,8,13H,5,7,9-11H2,(H,18,19)/t13-,16+/m0/s1
InChIKeyTWOHHDVQEXOFTM-XJKSGUPXSA-N
MW383.47 g/mol
LogP2.32
Rot. Bonds4

About (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 124520610) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID124520610
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC Name(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[C@@]2(C[C@H](Nc3nccs3)CO2)C1
InChIInChI=1S/C16H18FN3O3S2/c17-12-1-3-14(4-2-12)25(21,22)20-7-5-16(11-20)9-13(10-23-16)19-15-18-6-8-24-15/h1-4,6,8,13H,5,7,9-11H2,(H,18,19)/t13-,16+/m0/s1
InChIKeyTWOHHDVQEXOFTM-XJKSGUPXSA-N
XLogP2.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(benzenesulfonyl)-N-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134071332
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521742
(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778009
7-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134074871
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 4822373
N-(1-methylimidazol-2-yl)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071138
7-(4-fluorophenyl)sulfonyl-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155854814
2-(dimethylamino)-1-[(3S,5R)-3-(1,3-thiazol-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97489526
(3R)-8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97450586
(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777943
8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155837965
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 124520610) is (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is O=S(=O)(c1ccc(F)cc1)N1CC[C@@]2(C[C@H](Nc3nccs3)CO2)C1.
What is the InChIKey of (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is TWOHHDVQEXOFTM-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c17-12-1-3-14(4-2-12)25(21,22)20-7-5-16(11-20)9-13(10-23-16)19-15-18-6-8-24-15/h1-4,6,8,13H,5,7,9-11H2,(H,18,19)/t13-,16+/m0/s1.
What are the key properties of (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 383.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 124520610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).