2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide

C29H40FN5O4S — CID 44612446

About 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide

2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 44612446) has the molecular formula C29H40FN5O4S and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide
• PubChem CID: 44612446
• Molecular Formula: C29H40FN5O4S
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.28
• IUPAC Name: 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide
• SMILES: CC(C)(NC(=O)CC1CCCCC1)C(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(N2CCOCC2)s1
• InChI: InChI=1S/C29H40FN5O4S/c1-28(2,34-26(38)29(3,4)33-22(36)18-19-8-6-5-7-9-19)25(37)32-27-31-23(20-10-12-21(30)13-11-20)24(40-27)35-14-16-39-17-15-35/h10-13,19H,5-9,14-18H2,1-4H3,(H,33,36)(H,34,38)(H,31,32,37)
• InChIKey: KIILMJRKNQWDEP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide?

The IUPAC name of 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide (CID 44612446) is 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)(NC(=O)CC1CCCCC1)C(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(N2CCOCC2)s1.

What is the InChIKey of 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide?

The InChIKey is KIILMJRKNQWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O4S/c1-28(2,34-26(38)29(3,4)33-22(36)18-19-8-6-5-7-9-19)25(37)32-27-31-23(20-10-12-21(30)13-11-20)24(40-27)35-14-16-39-17-15-35/h10-13,19H,5-9,14-18H2,1-4H3,(H,33,36)(H,34,38)(H,31,32,37).

What are the key properties of 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide?

2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 573.74 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 44612446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).