[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone

C16H23NO4S — CID 72940486

IUPAC[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)s1
InChIInChI=1S/C16H23NO4S/c1-11-2-3-12(22-11)15(20)17-6-4-16(5-7-17)13(19)10-14(16)21-9-8-18/h2-3,13-14,18-19H,4-10H2,1H3/t13-,14+/m1/s1
InChIKeyBGOTWRXHSBTWBT-KGLIPLIRSA-N
MW325.43 g/mol
LogP1.42
Rot. Bonds4

About [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone

[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 72940486) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID72940486
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)s1
InChIInChI=1S/C16H23NO4S/c1-11-2-3-12(22-11)15(20)17-6-4-16(5-7-17)13(19)10-14(16)21-9-8-18/h2-3,13-14,18-19H,4-10H2,1H3/t13-,14+/m1/s1
InChIKeyBGOTWRXHSBTWBT-KGLIPLIRSA-N
XLogP1.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R*,3S*)-7-{[5-(ethylthio)-2-thienyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 70710579
1-{5-[(5-Hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2-thienyl}ethanone
CID 72846601
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72891916
(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-methyl-3-thienyl)carbonyl]-4-piperidinol
CID 72929651
[2-Cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(5-methylthiophen-2-yl)methanone
CID 91921845
(3-Methoxy-7-azaspiro[3.5]nonan-7-yl)-thiophen-2-ylmethanone
CID 110197926
(1-Methoxy-7-azaspiro[3.5]non-7-yl)(5-methyl-2-thienyl)methanone
CID 110197934
1-Ethyl-7-(thiophene-2-carbonyl)-7-azaspiro[3.5]nonan-1-OL
CID 110197990
N,5-Dimethyl-N-[(4-methyloxan-4-YL)methyl]thiophene-2-carboxamide
CID 110875711
[4-Hydroxy-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undec-9-yl](2-thienyl)methanone
CID 124078050
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-thiophen-2-ylethanone
CID 72880866
[9-(9-Hydroxynonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(5-methylthiophen-2-yl)methanone
CID 70665492

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone (CID 72940486) is [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)s1.
What is the InChIKey of [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is BGOTWRXHSBTWBT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11-2-3-12(22-11)15(20)17-6-4-16(5-7-17)13(19)10-14(16)21-9-8-18/h2-3,13-14,18-19H,4-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone?
[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 325.43 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 72940486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).