(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C17H23N3O2S — CID 98814770

IUPAC(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1cn(C[C@H]2CO[C@@]3(COCCN(Cc4ccsc4)C3)C2)cn1
InChIInChI=1S/C17H23N3O2S/c1-6-23-11-15(1)8-19-4-5-21-13-17(12-19)7-16(10-22-17)9-20-3-2-18-14-20/h1-3,6,11,14,16H,4-5,7-10,12-13H2/t16-,17-/m0/s1
InChIKeyJSADXUMHFPAVIW-IRXDYDNUSA-N
MW333.46 g/mol
LogP2.25
Rot. Bonds4

About (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 98814770) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID98814770
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESc1cn(C[C@H]2CO[C@@]3(COCCN(Cc4ccsc4)C3)C2)cn1
InChIInChI=1S/C17H23N3O2S/c1-6-23-11-15(1)8-19-4-5-21-13-17(12-19)7-16(10-22-17)9-20-3-2-18-14-20/h1-3,6,11,14,16H,4-5,7-10,12-13H2/t16-,17-/m0/s1
InChIKeyJSADXUMHFPAVIW-IRXDYDNUSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814772
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
(2R,5R)-2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452047
N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 118747259
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131650230
(6R)-11-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97372753
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 98814770) is (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is c1cn(C[C@H]2CO[C@@]3(COCCN(Cc4ccsc4)C3)C2)cn1.
What is the InChIKey of (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is JSADXUMHFPAVIW-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-6-23-11-15(1)8-19-4-5-21-13-17(12-19)7-16(10-22-17)9-20-3-2-18-14-20/h1-3,6,11,14,16H,4-5,7-10,12-13H2/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(3S,5S)-3-(imidazol-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 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 98814770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).