N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide

C22H25ClN6O3S2 — CID 135375907

IUPACN-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1
InChIInChI=1S/C22H25ClN6O3S2/c1-34(31,32)26-18-11-25-29(13-18)21(30)28-8-5-22(15-28)4-7-27(14-22)12-17-3-2-16(10-19(17)23)20-24-6-9-33-20/h2-3,6,9-11,13,26H,4-5,7-8,12,14-15H2,1H3
InChIKeyPVCMDXRAKMNKGZ-UHFFFAOYSA-N
MW521.07 g/mol
LogP3.60
Rot. Bonds5

About N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide

N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375907) has the molecular formula C22H25ClN6O3S2 and a molecular weight of 521.07 g/mol. Its IUPAC name is N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375907
Molecular FormulaC22H25ClN6O3S2
Molecular Weight521.07 g/mol
Exact Mass520.11
IUPAC NameN-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1
InChIInChI=1S/C22H25ClN6O3S2/c1-34(31,32)26-18-11-25-29(13-18)21(30)28-8-5-22(15-28)4-7-27(14-22)12-17-3-2-16(10-19(17)23)20-24-6-9-33-20/h2-3,6,9-11,13,26H,4-5,7-8,12,14-15H2,1H3
InChIKeyPVCMDXRAKMNKGZ-UHFFFAOYSA-N
XLogP3.60
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375907) is N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CCC3(CCN(Cc4ccc(-c5nccs5)cc4Cl)C3)C2)c1.
What is the InChIKey of N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is PVCMDXRAKMNKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3S2/c1-34(31,32)26-18-11-25-29(13-18)21(30)28-8-5-22(15-28)4-7-27(14-22)12-17-3-2-16(10-19(17)23)20-24-6-9-33-20/h2-3,6,9-11,13,26H,4-5,7-8,12,14-15H2,1H3.
What are the key properties of N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 521.07 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).