N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C48H51N11O4S3 — CID 126661489

About N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 126661489) has the molecular formula C48H51N11O4S3 and a molecular weight of 942.21 g/mol. Its IUPAC name is N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 126661489
• Molecular Formula: C48H51N11O4S3
• Molecular Weight: 942.21 g/mol
• Exact Mass: 941.33
• IUPAC Name: N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
• SMILES: NCCC1CCCN(c2c(NC(=O)c3csc(-c4sccc4NC(=O)C4(N5CCOCC5)CCN(c5ccccc5NC(=O)c5csc(-c6cn[nH]c6)n5)CC4)n3)ccc3ccccc23)C1
• InChI: InChI=1S/C48H51N11O4S3/c49-17-13-31-6-5-18-58(28-31)41-34-8-2-1-7-32(34)11-12-36(41)53-44(61)39-30-66-46(55-39)42-37(14-25-64-42)56-47(62)48(59-21-23-63-24-22-59)15-19-57(20-16-48)40-10-4-3-9-35(40)52-43(60)38-29-65-45(54-38)33-26-50-51-27-33/h1-4,7-12,14,25-27,29-31H,5-6,13,15-24,28,49H2,(H,50,51)(H,52,60)(H,53,61)(H,56,62)
• InChIKey: NGCBNZHWTXQLHE-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 186.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.21
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 126661489) is N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is NCCC1CCCN(c2c(NC(=O)c3csc(-c4sccc4NC(=O)C4(N5CCOCC5)CCN(c5ccccc5NC(=O)c5csc(-c6cn[nH]c6)n5)CC4)n3)ccc3ccccc23)C1.

What is the InChIKey of N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is NGCBNZHWTXQLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N11O4S3/c49-17-13-31-6-5-18-58(28-31)41-34-8-2-1-7-32(34)11-12-36(41)53-44(61)39-30-66-46(55-39)42-37(14-25-64-42)56-47(62)48(59-21-23-63-24-22-59)15-19-57(20-16-48)40-10-4-3-9-35(40)52-43(60)38-29-65-45(54-38)33-26-50-51-27-33/h1-4,7-12,14,25-27,29-31H,5-6,13,15-24,28,49H2,(H,50,51)(H,52,60)(H,53,61)(H,56,62).

What are the key properties of N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?

N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 942.21 g/mol, XLogP of 8.25, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-[4-[[1-[3-(2-aminoethyl)piperidin-1-yl]naphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]carbamoyl]-4-morpholin-4-ylpiperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).