N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide

C27H26N4O2S — CID 42765763

IUPACN-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(NC(=O)N(Cc2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)c1
InChIInChI=1S/C27H26N4O2S/c1-20-9-8-14-23(15-20)29-27(33)31(17-22-12-6-3-7-13-22)18-25-30-24(19-34-25)26(32)28-16-21-10-4-2-5-11-21/h2-15,19H,16-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyASKRZKGYHXWRKP-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.62
Rot. Bonds8

About N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42765763) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42765763
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(NC(=O)N(Cc2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)c1
InChIInChI=1S/C27H26N4O2S/c1-20-9-8-14-23(15-20)29-27(33)31(17-22-12-6-3-7-13-22)18-25-30-24(19-34-25)26(32)28-16-21-10-4-2-5-11-21/h2-15,19H,16-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyASKRZKGYHXWRKP-UHFFFAOYSA-N
XLogP5.62
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943
N-benzyl-2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3954335
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765751
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-[[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769561
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4263175
N-benzyl-2-[2-(phenylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 129052685
2-[[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417946
N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223
2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1200433
2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 5219781
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 42765763) is N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is Cc1cccc(NC(=O)N(Cc2ccccc2)Cc2nc(C(=O)NCc3ccccc3)cs2)c1.
What is the InChIKey of N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ASKRZKGYHXWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-20-9-8-14-23(15-20)29-27(33)31(17-22-12-6-3-7-13-22)18-25-30-24(19-34-25)26(32)28-16-21-10-4-2-5-11-21/h2-15,19H,16-18H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42765763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).