2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone

C16H23N3OS — CID 135098088

IUPAC2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
SMILESCCSCC(=O)N1CCCC2(CCc3cnc(C)nc32)C1
InChIInChI=1S/C16H23N3OS/c1-3-21-10-14(20)19-8-4-6-16(11-19)7-5-13-9-17-12(2)18-15(13)16/h9H,3-8,10-11H2,1-2H3
InChIKeyNMXNBBPSZRCLFM-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.34
Rot. Bonds3

About 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone

2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone (PubChem CID 135098088) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
PubChem CID135098088
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
SMILESCCSCC(=O)N1CCCC2(CCc3cnc(C)nc32)C1
InChIInChI=1S/C16H23N3OS/c1-3-21-10-14(20)19-8-4-6-16(11-19)7-5-13-9-17-12(2)18-15(13)16/h9H,3-8,10-11H2,1-2H3
InChIKeyNMXNBBPSZRCLFM-UHFFFAOYSA-N
XLogP2.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone (CID 135098088) is 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone is CCSCC(=O)N1CCCC2(CCc3cnc(C)nc32)C1.
What is the InChIKey of 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
The InChIKey is NMXNBBPSZRCLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-21-10-14(20)19-8-4-6-16(11-19)7-5-13-9-17-12(2)18-15(13)16/h9H,3-8,10-11H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone?
2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone has a molecular weight of 305.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 135098088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).