carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole

C21H23ClFN7O2S — CID 161312441

IUPACcarbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
SMILESCC(C)(C)Cn1nnc(-c2cnc(N3CC4(C3)CN(c3cc(F)ccc3Cl)C4)s2)n1.O=C=O
InChIInChI=1S/C20H23ClFN7S.CO2/c1-19(2,3)8-29-25-17(24-26-29)16-7-23-18(30-16)28-11-20(12-28)9-27(10-20)15-6-13(22)4-5-14(15)21;2-1-3/h4-7H,8-12H2,1-3H3;
InChIKeyVJBJYMNODZLDGD-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.38
Rot. Bonds4

About carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole

carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole (PubChem CID 161312441) has the molecular formula C21H23ClFN7O2S and a molecular weight of 491.98 g/mol. Its IUPAC name is carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Namecarbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
PubChem CID161312441
Molecular FormulaC21H23ClFN7O2S
Molecular Weight491.98 g/mol
Exact Mass491.13
IUPAC Namecarbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
SMILESCC(C)(C)Cn1nnc(-c2cnc(N3CC4(C3)CN(c3cc(F)ccc3Cl)C4)s2)n1.O=C=O
InChIInChI=1S/C20H23ClFN7S.CO2/c1-19(2,3)8-29-25-17(24-26-29)16-7-23-18(30-16)28-11-20(12-28)9-27(10-20)15-6-13(22)4-5-14(15)21;2-1-3/h4-7H,8-12H2,1-3H3;
InChIKeyVJBJYMNODZLDGD-UHFFFAOYSA-N
XLogP3.38
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 58042946
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-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
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
CID 58042910
CID 58042910
2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
CID 58042968
2-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptane
CID 58042937
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
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-[3-[5-(2-chloro-5-fluorophenyl)-1-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 91527204
4-(2-chloro-5-fluorophenyl)piperazine-2,6-dione
CID 107531477
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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole?
The IUPAC name of carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole (CID 161312441) is carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole.
What is the SMILES notation for carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole?
The canonical SMILES for carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole is CC(C)(C)Cn1nnc(-c2cnc(N3CC4(C3)CN(c3cc(F)ccc3Cl)C4)s2)n1.O=C=O.
What is the InChIKey of carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole?
The InChIKey is VJBJYMNODZLDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7S.CO2/c1-19(2,3)8-29-25-17(24-26-29)16-7-23-18(30-16)28-11-20(12-28)9-27(10-20)15-6-13(22)4-5-14(15)21;2-1-3/h4-7H,8-12H2,1-3H3;.
What are the key properties of carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole?
carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole has a molecular weight of 491.98 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 161312441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).