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

C27H24F2N4O3S — CID 42765751

IUPACN-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)cs1
InChIInChI=1S/C27H24F2N4O3S/c1-36-24-5-3-2-4-22(24)32-27(35)33(15-19-8-12-21(29)13-9-19)16-25-31-23(17-37-25)26(34)30-14-18-6-10-20(28)11-7-18/h2-13,17H,14-16H2,1H3,(H,30,34)(H,32,35)
InChIKeyPRYMUNCWEYFEJT-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.59
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42765751) has the molecular formula C27H24F2N4O3S and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42765751
Molecular FormulaC27H24F2N4O3S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)cs1
InChIInChI=1S/C27H24F2N4O3S/c1-36-24-5-3-2-4-22(24)32-27(35)33(15-19-8-12-21(29)13-9-19)16-25-31-23(17-37-25)26(34)30-14-18-6-10-20(28)11-7-18/h2-13,17H,14-16H2,1H3,(H,30,34)(H,32,35)
InChIKeyPRYMUNCWEYFEJT-UHFFFAOYSA-N
XLogP5.59
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide
CID 42765616
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765640
N-benzyl-2-[[benzyl-[(3-methylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765763
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
2-[[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3417949
N-[(4-fluorophenyl)methyl]-2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003156
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
N-benzyl-2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5233943

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 42765751) is N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is COc1ccccc1NC(=O)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)cs1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PRYMUNCWEYFEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3S/c1-36-24-5-3-2-4-22(24)32-27(35)33(15-19-8-12-21(29)13-9-19)16-25-31-23(17-37-25)26(34)30-14-18-6-10-20(28)11-7-18/h2-13,17H,14-16H2,1H3,(H,30,34)(H,32,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42765751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).