N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

C24H23Cl2FN4O3S — CID 46106445

IUPACN-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C24H23Cl2FN4O3S/c25-14-9-10-17(15(26)11-14)30-24(33)31-19-7-3-2-6-18(19)29-23(32)20-13-35-22(28-20)12-34-21-8-4-1-5-16(21)27/h1,4-5,8-11,13,18-19H,2-3,6-7,12H2,(H,29,32)(H2,30,31,33)
InChIKeyNKVABDVRGRGAEZ-UHFFFAOYSA-N
MW537.44 g/mol
LogP6.03
Rot. Bonds7

About N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106445) has the molecular formula C24H23Cl2FN4O3S and a molecular weight of 537.44 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46106445
Molecular FormulaC24H23Cl2FN4O3S
Molecular Weight537.44 g/mol
Exact Mass536.09
IUPAC NameN-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1NC(=O)c1csc(COc2ccccc2F)n1
InChIInChI=1S/C24H23Cl2FN4O3S/c25-14-9-10-17(15(26)11-14)30-24(33)31-19-7-3-2-6-18(19)29-23(32)20-13-35-22(28-20)12-34-21-8-4-1-5-16(21)27/h1,4-5,8-11,13,18-19H,2-3,6-7,12H2,(H,29,32)(H2,30,31,33)
InChIKeyNKVABDVRGRGAEZ-UHFFFAOYSA-N
XLogP6.03
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106445) is N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1NC(=O)c1csc(COc2ccccc2F)n1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NKVABDVRGRGAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O3S/c25-14-9-10-17(15(26)11-14)30-24(33)31-19-7-3-2-6-18(19)29-23(32)20-13-35-22(28-20)12-34-21-8-4-1-5-16(21)27/h1,4-5,8-11,13,18-19H,2-3,6-7,12H2,(H,29,32)(H2,30,31,33).
What are the key properties of N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.44 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)carbamoylamino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).