[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone

C23H27ClN6O2S2 — CID 159387792

IUPAC[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
SMILESC=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1
InChIInChI=1S/C23H27ClN6O2S2/c1-34(2,32)27-19-12-26-30(14-19)22(31)29-9-6-23(16-29)5-8-28(15-23)13-18-4-3-17(11-20(18)24)21-25-7-10-33-21/h3-4,7,10-12,14H,1,5-6,8-9,13,15-16H2,2H3,(H,27,32)
InChIKeyBGCWPWFKRLXHHV-UHFFFAOYSA-N
MW519.10 g/mol
LogP3.90
Rot. Bonds5

About [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone

[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone (PubChem CID 159387792) has the molecular formula C23H27ClN6O2S2 and a molecular weight of 519.10 g/mol. Its IUPAC name is [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
PubChem CID159387792
Molecular FormulaC23H27ClN6O2S2
Molecular Weight519.10 g/mol
Exact Mass518.13
IUPAC Name[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone
SMILESC=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1
InChIInChI=1S/C23H27ClN6O2S2/c1-34(2,32)27-19-12-26-30(14-19)22(31)29-9-6-23(16-29)5-8-28(15-23)13-18-4-3-17(11-20(18)24)21-25-7-10-33-21/h3-4,7,10-12,14H,1,5-6,8-9,13,15-16H2,2H3,(H,27,32)
InChIKeyBGCWPWFKRLXHHV-UHFFFAOYSA-N
XLogP3.90
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.10
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
The IUPAC name of [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone (CID 159387792) is [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone.
What is the SMILES notation for [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
The canonical SMILES for [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone is C=S(C)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1.
What is the InChIKey of [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
The InChIKey is BGCWPWFKRLXHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2S2/c1-34(2,32)27-19-12-26-30(14-19)22(31)29-9-6-23(16-29)5-8-28(15-23)13-18-4-3-17(11-20(18)24)21-25-7-10-33-21/h3-4,7,10-12,14H,1,5-6,8-9,13,15-16H2,2H3,(H,27,32).
What are the key properties of [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone?
[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone has a molecular weight of 519.10 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone is sourced from PubChem (CID 159387792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).