2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

C24H28FN5O4S — CID 86645287

About 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 86645287) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 86645287
• Molecular Formula: C24H28FN5O4S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• SMILES: COC(CN(CCc1ccc(F)cc1)C(=O)Nc1nc(C)c(C(=O)NCc2cccnc2)s1)OC
• InChI: InChI=1S/C24H28FN5O4S/c1-16-21(22(31)27-14-18-5-4-11-26-13-18)35-23(28-16)29-24(32)30(15-20(33-2)34-3)12-10-17-6-8-19(25)9-7-17/h4-9,11,13,20H,10,12,14-15H2,1-3H3,(H,27,31)(H,28,29,32)
• InChIKey: VWWVIXRUYPUMFK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 86645287) is 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is COC(CN(CCc1ccc(F)cc1)C(=O)Nc1nc(C)c(C(=O)NCc2cccnc2)s1)OC.

What is the InChIKey of 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is VWWVIXRUYPUMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-16-21(22(31)27-14-18-5-4-11-26-13-18)35-23(28-16)29-24(32)30(15-20(33-2)34-3)12-10-17-6-8-19(25)9-7-17/h4-9,11,13,20H,10,12,14-15H2,1-3H3,(H,27,31)(H,28,29,32).

What are the key properties of 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?

2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-dimethoxyethyl-[2-(4-fluorophenyl)ethyl]carbamoyl]amino]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86645287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).