4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile

C23H22N4OS — CID 118626861

IUPAC4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1ccc(-c2sc(C(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N4OS/c1-15-4-8-18(9-5-15)21-20(17-10-6-16(13-24)7-11-17)26-22(29-21)23(28)27-12-2-3-19(25)14-27/h4-11,19H,2-3,12,14,25H2,1H3/t19-/m1/s1
InChIKeyBJZAFOZWSBOIEG-LJQANCHMSA-N
MW402.52 g/mol
LogP4.22
Rot. Bonds3

About 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 118626861) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID118626861
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCc1ccc(-c2sc(C(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H22N4OS/c1-15-4-8-18(9-5-15)21-20(17-10-6-16(13-24)7-11-17)26-22(29-21)23(28)27-12-2-3-19(25)14-27/h4-11,19H,2-3,12,14,25H2,1H3/t19-/m1/s1
InChIKeyBJZAFOZWSBOIEG-LJQANCHMSA-N
XLogP4.22
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
CID 10433314
2-[4-(2-Benzyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5o)
CID 73443010
4-[[4-(4-Methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-pyridin-3-ylmethyl]benzonitrile
CID 71583525
2-(4-Cyclohexylpiperazine-1-yl)-N-[4-(2-methylthiazol-4-yl)pheny])acetamide (5c)
CID 129625894
N1-(4-ethylphenyl)-N2-(2-(4-methyl-2-(p-tolyl)thiazol-5-yl)ethyl)oxalamide
CID 7222933
N-cyclopropyl-2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 16355668
2-[(4,5-Diphenyl-1,3-thiazol-2-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 134156637
4,5-Bis(4-(tert-butyl)phenyl)-N-(piperidin-4-ylmethyl)thiazole-2-carboxamide
CID 155524393
N1-(2,5-dimethylphenyl)-N2-(2-(4-methyl-2-(p-tolyl)thiazol-5-yl)ethyl)oxalamide
CID 7222961
2-[4-[(dimethylamino)methyl]phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70688175
N-(2-cyano-3-phenylphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 132229931
N-[1-[(4-cyanophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 56662423

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile (CID 118626861) is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile is Cc1ccc(-c2sc(C(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is BJZAFOZWSBOIEG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15-4-8-18(9-5-15)21-20(17-10-6-16(13-24)7-11-17)26-22(29-21)23(28)27-12-2-3-19(25)14-27/h4-11,19H,2-3,12,14,25H2,1H3/t19-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 402.52 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(4-methylphenyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 118626861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).