N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C22H22ClFN6O3S — CID 129091394

About N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091394) has the molecular formula C22H22ClFN6O3S and a molecular weight of 504.98 g/mol. Its IUPAC name is N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091394
• Molecular Formula: C22H22ClFN6O3S
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(N2CCOCC2)ncn1)c1ncc(C(=O)Nc2ccc(CF)c(Cl)c2)s1
• InChI: InChI=1S/C22H22ClFN6O3S/c1-13(28-20(31)17-9-19(27-12-26-17)30-4-6-33-7-5-30)22-25-11-18(34-22)21(32)29-15-3-2-14(10-24)16(23)8-15/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,28,31)(H,29,32)
• InChIKey: IQBPYEPYRFOROB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091394) is N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(N2CCOCC2)ncn1)c1ncc(C(=O)Nc2ccc(CF)c(Cl)c2)s1.

What is the InChIKey of N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is IQBPYEPYRFOROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O3S/c1-13(28-20(31)17-9-19(27-12-26-17)30-4-6-33-7-5-30)22-25-11-18(34-22)21(32)29-15-3-2-14(10-24)16(23)8-15/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,28,31)(H,29,32).

What are the key properties of N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 504.98 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(fluoromethyl)phenyl]-2-[1-[(6-morpholin-4-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).