4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C19H23N3O3S — CID 118746452

IUPAC4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccc(N2CC3(COCCN(Cc4cccnc4)C3)OCC2=O)s1
InChIInChI=1S/C19H23N3O3S/c1-15-4-5-18(26-15)22-13-19(25-11-17(22)23)12-21(7-8-24-14-19)10-16-3-2-6-20-9-16/h2-6,9H,7-8,10-14H2,1H3
InChIKeyUNKGVKSQFIPKSO-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.09
Rot. Bonds3

About 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 118746452) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID118746452
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCc1ccc(N2CC3(COCCN(Cc4cccnc4)C3)OCC2=O)s1
InChIInChI=1S/C19H23N3O3S/c1-15-4-5-18(26-15)22-13-19(25-11-17(22)23)12-21(7-8-24-14-19)10-16-3-2-6-20-9-16/h2-6,9H,7-8,10-14H2,1H3
InChIKeyUNKGVKSQFIPKSO-UHFFFAOYSA-N
XLogP2.09
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 118746452) is 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is Cc1ccc(N2CC3(COCCN(Cc4cccnc4)C3)OCC2=O)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is UNKGVKSQFIPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-15-4-5-18(26-15)22-13-19(25-11-17(22)23)12-21(7-8-24-14-19)10-16-3-2-6-20-9-16/h2-6,9H,7-8,10-14H2,1H3.
What are the key properties of 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 373.48 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 118746452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).