2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole

C20H23ClN6S — CID 90282403

IUPAC2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole
SMILESCN1CCC2(CCCN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C2)C1
InChIInChI=1S/C20H23ClN6S/c1-26-8-6-20(12-26)5-2-7-27(13-20)19-25-24-18(28-19)16-4-3-14(9-17(16)21)15-10-22-23-11-15/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,22,23)
InChIKeyWBMDQUJTWPJXJA-UHFFFAOYSA-N
MW414.97 g/mol
LogP4.17
Rot. Bonds3

About 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole

2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole (PubChem CID 90282403) has the molecular formula C20H23ClN6S and a molecular weight of 414.97 g/mol. Its IUPAC name is 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole
PubChem CID90282403
Molecular FormulaC20H23ClN6S
Molecular Weight414.97 g/mol
Exact Mass414.14
IUPAC Name2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole
SMILESCN1CCC2(CCCN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C2)C1
InChIInChI=1S/C20H23ClN6S/c1-26-8-6-20(12-26)5-2-7-27(13-20)19-25-24-18(28-19)16-4-3-14(9-17(16)21)15-10-22-23-11-15/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,22,23)
InChIKeyWBMDQUJTWPJXJA-UHFFFAOYSA-N
XLogP4.17
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-chloro-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole
CID 146292448
tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90282447
2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
CID 90282542
2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 150654007
2-[5-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;hydrochloride
CID 162492668
7-(5-chloro-2-pyridinyl)-2-methyl-2,7-diazaspiro[4.5]decane
CID 56749174
2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 168830199
5-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 162492840
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536597
2-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.5]decane
CID 118639949
5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride
CID 162492671
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole (CID 90282403) is 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole is CN1CCC2(CCCN(c3nnc(-c4ccc(-c5cn[nH]c5)cc4Cl)s3)C2)C1.
What is the InChIKey of 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole?
The InChIKey is WBMDQUJTWPJXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6S/c1-26-8-6-20(12-26)5-2-7-27(13-20)19-25-24-18(28-19)16-4-3-14(9-17(16)21)15-10-22-23-11-15/h3-4,9-11H,2,5-8,12-13H2,1H3,(H,22,23).
What are the key properties of 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole?
2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole has a molecular weight of 414.97 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 90282403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).