2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone

C17H21N5O2S — CID 90565534

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
SMILESCn1nnnc1SCC(=O)N1CCC2(CCc3ccccc3O2)CC1
InChIInChI=1S/C17H21N5O2S/c1-21-16(18-19-20-21)25-12-15(23)22-10-8-17(9-11-22)7-6-13-4-2-3-5-14(13)24-17/h2-5H,6-12H2,1H3
InChIKeyZDPGZNWVGPSGME-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.69
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone (PubChem CID 90565534) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
PubChem CID90565534
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
SMILESCn1nnnc1SCC(=O)N1CCC2(CCc3ccccc3O2)CC1
InChIInChI=1S/C17H21N5O2S/c1-21-16(18-19-20-21)25-12-15(23)22-10-8-17(9-11-22)7-6-13-4-2-3-5-14(13)24-17/h2-5H,6-12H2,1H3
InChIKeyZDPGZNWVGPSGME-UHFFFAOYSA-N
XLogP1.69
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone (CID 90565534) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone is Cn1nnnc1SCC(=O)N1CCC2(CCc3ccccc3O2)CC1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone?
The InChIKey is ZDPGZNWVGPSGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-21-16(18-19-20-21)25-12-15(23)22-10-8-17(9-11-22)7-6-13-4-2-3-5-14(13)24-17/h2-5H,6-12H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone has a molecular weight of 359.46 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone is sourced from PubChem (CID 90565534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).