[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone

C19H23N3O2S — CID 97450861

IUPAC[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCOC2(CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C19H23N3O2S/c23-18(17-3-12-25-14-17)22-10-11-24-19(15-22)4-8-21(9-5-19)13-16-1-6-20-7-2-16/h1-3,6-7,12,14H,4-5,8-11,13,15H2
InChIKeyHDUQLGLNEGZXDT-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.65
Rot. Bonds3

About [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone

[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone (PubChem CID 97450861) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
PubChem CID97450861
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCOC2(CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C19H23N3O2S/c23-18(17-3-12-25-14-17)22-10-11-24-19(15-22)4-8-21(9-5-19)13-16-1-6-20-7-2-16/h1-3,6-7,12,14H,4-5,8-11,13,15H2
InChIKeyHDUQLGLNEGZXDT-UHFFFAOYSA-N
XLogP2.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 155878851
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 52950036
phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419526
[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
CID 124794311
11-benzyl-3-(thiophene-3-carbonyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155502645
(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone
CID 131649578
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
(3-fluoro-4-pyridinyl)-[9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131897861
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373177
[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 131945064

Frequently Asked Questions

What is the IUPAC name of [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone (CID 97450861) is [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCOC2(CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
The InChIKey is HDUQLGLNEGZXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-18(17-3-12-25-14-17)22-10-11-24-19(15-22)4-8-21(9-5-19)13-16-1-6-20-7-2-16/h1-3,6-7,12,14H,4-5,8-11,13,15H2.
What are the key properties of [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone has a molecular weight of 357.48 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97450861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).