N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide

C22H21N5O2S2 — CID 127052868

IUPACN,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
SMILESCc1nc(-c2ccccc2)sc1-c1ccn(-c2ccc(S(=O)(=O)/N=C/N(C)C)cc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-16-21(30-22(24-16)17-7-5-4-6-8-17)20-13-14-27(25-20)18-9-11-19(12-10-18)31(28,29)23-15-26(2)3/h4-15H,1-3H3/b23-15+
InChIKeyUFJGBUCTTJVSSD-HZHRSRAPSA-N
MW451.58 g/mol
LogP4.25
Rot. Bonds6

About N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide

N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide (PubChem CID 127052868) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
PubChem CID127052868
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC NameN,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide
SMILESCc1nc(-c2ccccc2)sc1-c1ccn(-c2ccc(S(=O)(=O)/N=C/N(C)C)cc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-16-21(30-22(24-16)17-7-5-4-6-8-17)20-13-14-27(25-20)18-9-11-19(12-10-18)31(28,29)23-15-26(2)3/h4-15H,1-3H3/b23-15+
InChIKeyUFJGBUCTTJVSSD-HZHRSRAPSA-N
XLogP4.25
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
The IUPAC name of N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide (CID 127052868) is N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide is Cc1nc(-c2ccccc2)sc1-c1ccn(-c2ccc(S(=O)(=O)/N=C/N(C)C)cc2)n1.
What is the InChIKey of N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
The InChIKey is UFJGBUCTTJVSSD-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-16-21(30-22(24-16)17-7-5-4-6-8-17)20-13-14-27(25-20)18-9-11-19(12-10-18)31(28,29)23-15-26(2)3/h4-15H,1-3H3/b23-15+.
What are the key properties of N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide?
N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide has a molecular weight of 451.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazol-1-yl]phenyl]sulfonylmethanimidamide is sourced from PubChem (CID 127052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).