tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate

C22H21N5O3S — CID 118278927

IUPACtert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate
SMILESCc1nsc(Nc2cc(C#N)ccn2)c1C(=O)Nc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H21N5O3S/c1-13-18(20(31-27-13)26-17-10-14(12-23)8-9-24-17)19(28)25-16-7-5-6-15(11-16)21(29)30-22(2,3)4/h5-11H,1-4H3,(H,24,26)(H,25,28)
InChIKeyBTKZZGSFHGDPRV-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate

tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate (PubChem CID 118278927) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate
PubChem CID118278927
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nametert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate
SMILESCc1nsc(Nc2cc(C#N)ccn2)c1C(=O)Nc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H21N5O3S/c1-13-18(20(31-27-13)26-17-10-14(12-23)8-9-24-17)19(28)25-16-7-5-6-15(11-16)21(29)30-22(2,3)4/h5-11H,1-4H3,(H,24,26)(H,25,28)
InChIKeyBTKZZGSFHGDPRV-UHFFFAOYSA-N
XLogP4.67
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-cyano-2-pyridinyl)amino]-N-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 118279085
[4-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]phenyl]carbamic acid
CID 118278844
tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate
CID 118278747
methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278653
5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide
CID 160734884
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
2-(3-acetamidoanilino)-N-(3-cyanophenyl)pyridine-4-carboxamide
CID 109178564
N-(4-tert-butylphenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109177184
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
N-(3-bromophenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109178798
N-(3-acetylphenyl)-2-(4-cyanoanilino)pyridine-4-carboxamide
CID 109178483
2,6-dichloro-N-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]benzamide
CID 59617943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate (CID 118278927) is tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate is Cc1nsc(Nc2cc(C#N)ccn2)c1C(=O)Nc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is BTKZZGSFHGDPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13-18(20(31-27-13)26-17-10-14(12-23)8-9-24-17)19(28)25-16-7-5-6-15(11-16)21(29)30-22(2,3)4/h5-11H,1-4H3,(H,24,26)(H,25,28).
What are the key properties of tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate?
tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 435.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 118278927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).