N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide

C21H17ClFN3OS — CID 155565777

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2ccc(Cl)c(F)c2)c(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C21H17ClFN3OS/c1-12(2)21-26-18(19(28-21)15-6-3-13(10-24)4-7-15)20(27)25-11-14-5-8-16(22)17(23)9-14/h3-9,12H,11H2,1-2H3,(H,25,27)
InChIKeyDXSOOMZXNXJKCU-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.53
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide

N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 155565777) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID155565777
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)NCc2ccc(Cl)c(F)c2)c(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C21H17ClFN3OS/c1-12(2)21-26-18(19(28-21)15-6-3-13(10-24)4-7-15)20(27)25-11-14-5-8-16(22)17(23)9-14/h3-9,12H,11H2,1-2H3,(H,25,27)
InChIKeyDXSOOMZXNXJKCU-UHFFFAOYSA-N
XLogP5.53
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 155565777) is N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)NCc2ccc(Cl)c(F)c2)c(-c2ccc(C#N)cc2)s1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is DXSOOMZXNXJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c1-12(2)21-26-18(19(28-21)15-6-3-13(10-24)4-7-15)20(27)25-11-14-5-8-16(22)17(23)9-14/h3-9,12H,11H2,1-2H3,(H,25,27).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155565777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).