2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

C20H22N6O4S — CID 58564333

IUPAC2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESCOc1cccc2c1CCC1(CCN(c3ncc(-c4nnn(CC(=O)O)n4)s3)CC1)O2
InChIInChI=1S/C20H22N6O4S/c1-29-14-3-2-4-15-13(14)5-6-20(30-15)7-9-25(10-8-20)19-21-11-16(31-19)18-22-24-26(23-18)12-17(27)28/h2-4,11H,5-10,12H2,1H3,(H,27,28)
InChIKeyKUOKCGHVICFKFV-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.25
Rot. Bonds5

About 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 58564333) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID58564333
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESCOc1cccc2c1CCC1(CCN(c3ncc(-c4nnn(CC(=O)O)n4)s3)CC1)O2
InChIInChI=1S/C20H22N6O4S/c1-29-14-3-2-4-15-13(14)5-6-20(30-15)7-9-25(10-8-20)19-21-11-16(31-19)18-22-24-26(23-18)12-17(27)28/h2-4,11H,5-10,12H2,1H3,(H,27,28)
InChIKeyKUOKCGHVICFKFV-UHFFFAOYSA-N
XLogP2.25
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-[2-(5-ethoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]ethanol
CID 91099178
2-[5-[2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 46871505
2-[5-[2-(5-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-[5-(1,1-difluoroethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-(5-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 157215908
2-[5-[5-[5-(1,1-difluoroethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 58564322
2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
CID 58539943
2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (CID 58564333) is 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is COc1cccc2c1CCC1(CCN(c3ncc(-c4nnn(CC(=O)O)n4)s3)CC1)O2.
What is the InChIKey of 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is KUOKCGHVICFKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-29-14-3-2-4-15-13(14)5-6-20(30-15)7-9-25(10-8-20)19-21-11-16(31-19)18-22-24-26(23-18)12-17(27)28/h2-4,11H,5-10,12H2,1H3,(H,27,28).
What are the key properties of 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 442.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58564333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).