5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile

C16H15ClN4OS — CID 68796115

IUPAC5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)s1
InChIInChI=1S/C16H15ClN4OS/c17-12-2-1-3-13-11(12)4-5-16(22-13)6-8-21(9-7-16)15-20-19-14(10-18)23-15/h1-3H,4-9H2
InChIKeyNMJCWTSWFZAEKH-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.43
Rot. Bonds1

About 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile

5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 68796115) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile
PubChem CID68796115
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile
SMILESN#Cc1nnc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)s1
InChIInChI=1S/C16H15ClN4OS/c17-12-2-1-3-13-11(12)4-5-16(22-13)6-8-21(9-7-16)15-20-19-14(10-18)23-15/h1-3H,4-9H2
InChIKeyNMJCWTSWFZAEKH-UHFFFAOYSA-N
XLogP3.43
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[5-(5-Chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 46871420
2-[5-[5-(5-Chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 58564331
1'-(5-Bromo-1,3,4-thiadiazol-2-yl)-5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]
CID 68787993
3-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 90748229
[5-[5-(5-Chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate
CID 91192241
5-(5-Chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-amine
CID 117897067
5-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 117897358
2'-chloro-1'-[5-(2H-tetrazol-5-yl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 140252500
Ethyl 2-[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate
CID 141626243

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile (CID 68796115) is 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile is N#Cc1nnc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)s1.
What is the InChIKey of 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is NMJCWTSWFZAEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-12-2-1-3-13-11(12)4-5-16(22-13)6-8-21(9-7-16)15-20-19-14(10-18)23-15/h1-3H,4-9H2.
What are the key properties of 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile?
5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 346.84 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 68796115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).