(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C17H23N3O2S — CID 97452047

IUPAC(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1cnn(C[C@H]2CC[C@@]3(COCCN(Cc4ccsc4)C3)O2)c1
InChIInChI=1S/C17H23N3O2S/c1-5-18-20(6-1)11-16-2-4-17(22-16)13-19(7-8-21-14-17)10-15-3-9-23-12-15/h1,3,5-6,9,12,16H,2,4,7-8,10-11,13-14H2/t16-,17-/m1/s1
InChIKeyIQSHAMKOBOQLIR-IAGOWNOFSA-N
MW333.46 g/mol
LogP2.39
Rot. Bonds4

About (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 97452047) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID97452047
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1cnn(C[C@H]2CC[C@@]3(COCCN(Cc4ccsc4)C3)O2)c1
InChIInChI=1S/C17H23N3O2S/c1-5-18-20(6-1)11-16-2-4-17(22-16)13-19(7-8-21-14-17)10-15-3-9-23-12-15/h1,3,5-6,9,12,16H,2,4,7-8,10-11,13-14H2/t16-,17-/m1/s1
InChIKeyIQSHAMKOBOQLIR-IAGOWNOFSA-N
XLogP2.39
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
7-ethylsulfonyl-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131656776
furan-3-yl-[(2S,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452069
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910
(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814770
7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935
7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131655578
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 97452047) is (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is c1cnn(C[C@H]2CC[C@@]3(COCCN(Cc4ccsc4)C3)O2)c1.
What is the InChIKey of (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is IQSHAMKOBOQLIR-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-5-18-20(6-1)11-16-2-4-17(22-16)13-19(7-8-21-14-17)10-15-3-9-23-12-15/h1,3,5-6,9,12,16H,2,4,7-8,10-11,13-14H2/t16-,17-/m1/s1.
What are the key properties of (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 333.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 97452047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).