(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide

C27H31N5OS — CID 9891030

IUPACN-(cyanomethyl)-4-methyl-2-[3-[3-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C1=CC=CC(=C1)C2=CC(=CC=C2)C3=CSC(=N3)N4CCNCC4)C(=O)NCC#N
InChIInChI=1S/C27H31N5OS/c1-19(2)15-24(26(33)30-10-9-28)22-7-3-5-20(16-22)21-6-4-8-23(17-21)25-18-34-27(31-25)32-13-11-29-12-14-32/h3-8,16-19,24,29H,10-15H2,1-2H3,(H,30,33)
InChIKeyOXTNJKCSQHCZQO-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.80
Rot. Bonds8

About (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide

(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide (PubChem CID 9891030) has the molecular formula C27H31N5OS and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-[3-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound Name(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide
PubChem CID9891030
Molecular FormulaC27H31N5OS
Molecular Weight473.60 g/mol
Exact Mass473.22
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-[3-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C1=CC=CC(=C1)C2=CC(=CC=C2)C3=CSC(=N3)N4CCNCC4)C(=O)NCC#N
InChIInChI=1S/C27H31N5OS/c1-19(2)15-24(26(33)30-10-9-28)22-7-3-5-20(16-22)21-6-4-8-23(17-21)25-18-34-27(31-25)32-13-11-29-12-14-32/h3-8,16-19,24,29H,10-15H2,1-2H3,(H,30,33)
InChIKeyOXTNJKCSQHCZQO-UHFFFAOYSA-N
XLogP4.80
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity702

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

L 006235
CID 9912381
H3B-120
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(2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N-(4-phenyl-1,3-thiazol-2-yl)nonanamide
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4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid dimethylamide
CID 778223
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 11512144
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11533114
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11533910
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[methyl-(4-methylpiperazin-1-yl)amino]-1,3-thiazol-4-yl]benzamide
CID 11547772
4-[2-(4-tert-butylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 11613136
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 11677886

Frequently Asked Questions

What is the IUPAC name of (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide?
The IUPAC name of (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide (CID 9891030) is N-(cyanomethyl)-4-methyl-2-[3-[3-(2-piperazin-1-yl-1,3-thiazol-4-yl)phenyl]phenyl]pentanamide.
What is the SMILES notation for (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide?
The canonical SMILES for (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide is CC(C)CC(C1=CC=CC(=C1)C2=CC(=CC=C2)C3=CSC(=N3)N4CCNCC4)C(=O)NCC#N.
What is the InChIKey of (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide?
The InChIKey is OXTNJKCSQHCZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-19(2)15-24(26(33)30-10-9-28)22-7-3-5-20(16-22)21-6-4-8-23(17-21)25-18-34-27(31-25)32-13-11-29-12-14-32/h3-8,16-19,24,29H,10-15H2,1-2H3,(H,30,33).
What are the key properties of (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide?
(R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide has a molecular weight of 473.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R,S)-4-methyl-2-[3''-(2-piperazin-1-yl-thiazol-4-yl)-biphenyl-3-yl]-pentanoic acid cyanomethyl-amide is sourced from PubChem (CID 9891030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).