N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C24H21F2N7O4S2 — CID 21358622

About N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358622) has the molecular formula C24H21F2N7O4S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 21358622
• Molecular Formula: C24H21F2N7O4S2
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.11
• IUPAC Name: N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• SMILES: CNC(=O)CNC(=O)Nc1nc(N)c(-c2nc(-c3cc(NC(=O)c4cccc(OC)c4)c(F)cc3F)cs2)s1
• InChI: InChI=1S/C24H21F2N7O4S2/c1-28-18(34)9-29-23(36)33-24-32-20(27)19(39-24)22-31-17(10-38-22)13-7-16(15(26)8-14(13)25)30-21(35)11-4-3-5-12(6-11)37-2/h3-8,10H,9,27H2,1-2H3,(H,28,34)(H,30,35)(H2,29,32,33,36)
• InChIKey: SLEBTOJLNYYTTB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 160.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The IUPAC name of N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358622) is N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The canonical SMILES for N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is CNC(=O)CNC(=O)Nc1nc(N)c(-c2nc(-c3cc(NC(=O)c4cccc(OC)c4)c(F)cc3F)cs2)s1.

What is the InChIKey of N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The InChIKey is SLEBTOJLNYYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O4S2/c1-28-18(34)9-29-23(36)33-24-32-20(27)19(39-24)22-31-17(10-38-22)13-7-16(15(26)8-14(13)25)30-21(35)11-4-3-5-12(6-11)37-2/h3-8,10H,9,27H2,1-2H3,(H,28,34)(H,30,35)(H2,29,32,33,36).

What are the key properties of N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 573.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).