N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide

C27H31F2N3O2S — CID 42765616

IUPACN-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCCCC(=O)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)cs1
InChIInChI=1S/C27H31F2N3O2S/c1-2-3-4-5-6-7-26(33)32(17-21-10-14-23(29)15-11-21)18-25-31-24(19-35-25)27(34)30-16-20-8-12-22(28)13-9-20/h8-15,19H,2-7,16-18H2,1H3,(H,30,34)
InChIKeySRAURJWITIUMBZ-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.24
Rot. Bonds13

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

N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42765616) has the molecular formula C27H31F2N3O2S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42765616
Molecular FormulaC27H31F2N3O2S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCCCC(=O)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)cs1
InChIInChI=1S/C27H31F2N3O2S/c1-2-3-4-5-6-7-26(33)32(17-21-10-14-23(29)15-11-21)18-25-31-24(19-35-25)27(34)30-16-20-8-12-22(28)13-9-20/h8-15,19H,2-7,16-18H2,1H3,(H,30,34)
InChIKeySRAURJWITIUMBZ-UHFFFAOYSA-N
XLogP6.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765640
2-[[decanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4660175
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
2-[[decanoyl(furan-2-ylmethyl)amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3956928
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765751
N-[(4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443309
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3256571
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
N-benzyl-2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3954335

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide (CID 42765616) is N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide is CCCCCCCC(=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-octanoylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SRAURJWITIUMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O2S/c1-2-3-4-5-6-7-26(33)32(17-21-10-14-23(29)15-11-21)18-25-31-24(19-35-25)27(34)30-16-20-8-12-22(28)13-9-20/h8-15,19H,2-7,16-18H2,1H3,(H,30,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-octanoylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42765616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).