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

C20H25ClN6S — CID 146292448

IUPAC2-[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
SMILESCN1CCC2(CCCN(c3nnc(C4C=CC(c5cn[nH]c5)=CC4Cl)s3)C2)C1
InChIInChI=1S/C20H25ClN6S/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/h3-4,9-11,16-17H,2,5-8,12-13H2,1H3,(H,22,23)
InChIKeyFCOYBGFDPNKEEK-UHFFFAOYSA-N
MW416.98 g/mol
LogP3.53
Rot. Bonds3

About 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

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 (PubChem CID 146292448) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146292448
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name2-[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
SMILESCN1CCC2(CCCN(c3nnc(C4C=CC(c5cn[nH]c5)=CC4Cl)s3)C2)C1
InChIInChI=1S/C20H25ClN6S/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/h3-4,9-11,16-17H,2,5-8,12-13H2,1H3,(H,22,23)
InChIKeyFCOYBGFDPNKEEK-UHFFFAOYSA-N
XLogP3.53
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
2-[6,6-dimethyl-4-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-yl]-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazole
CID 163465406
2-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.5]decane
CID 118639949
7-(5-chloro-2-pyridinyl)-2-methyl-2,7-diazaspiro[4.5]decane
CID 56749174
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
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-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)-1,3-thiazole
CID 97393771
2-methyl-7-(6-propan-2-ylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 72930014
2-(5-azaspiro[2.5]octan-5-yl)-5-propyl-1,3,4-thiadiazole
CID 133480844
6-methyl-2-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)pyridine-3-carbonitrile
CID 56745250
2,8-dimethyl-2,8-diazaspiro[4.5]decane;bis(2,9-dimethyl-2,9-diazaspiro[4.5]decane);2,7-dimethyl-2,7-diazaspiro[3.5]nonane;2,9-dimethyl-2,9-diazaspiro[5.5]undecane
CID 161419496
ethane;7-methyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.5]nonane
CID 171069701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2(CCCN(c3nnc(C4C=CC(c5cn[nH]c5)=CC4Cl)s3)C2)C1.
What is the InChIKey of 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?
The InChIKey is FCOYBGFDPNKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S/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/h3-4,9-11,16-17H,2,5-8,12-13H2,1H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 416.98 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146292448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).