N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate

C42H49ClN6O6S2 — CID 162329771

About N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate

N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate (PubChem CID 162329771) has the molecular formula C42H49ClN6O6S2 and a molecular weight of 833.48 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
• PubChem CID: 162329771
• Molecular Formula: C42H49ClN6O6S2
• Molecular Weight: 833.48 g/mol
• Exact Mass: 832.28
• IUPAC Name: N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O
• InChI: InChI=1S/C42H47ClN6O5S2.H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);1H2/t34-,56?;/m0./s1
• InChIKey: YIAJXWFTFRDIGK-FTPKSJFHSA-N
• XLogP: 6.74
• TPSA: 168.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.48
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

The IUPAC name of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate (CID 162329771) is N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate.

What is the SMILES notation for N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

The canonical SMILES for N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.

What is the InChIKey of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

The InChIKey is YIAJXWFTFRDIGK-FTPKSJFHSA-N. The full InChI is InChI=1S/C42H47ClN6O5S2.H2O/c1-4-6-20-47(21-7-5-2)42(53)37-22-28(3)49(45-37)38-18-16-33(24-36(38)41(52)48-26-31-11-9-8-10-30(31)23-34(48)27-50)46-56(54)39-19-17-35(55-39)25-44-40(51)29-12-14-32(43)15-13-29;/h8-19,22,24,34,46,50H,4-7,20-21,23,25-27H2,1-3H3,(H,44,51);1H2/t34-,56?;/m0./s1.

What are the key properties of N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate has a molecular weight of 833.48 g/mol, XLogP of 6.74, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrate is sourced from PubChem (CID 162329771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).