N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide

C26H34ClN5O4S — CID 67322254

IUPACN-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C26H34ClN5O4S/c1-31-10-4-6-20(17-31)25(33)29-15-18-8-11-32(12-9-18)24-23(14-22(16-28-24)37(2,35)36)30-26(34)19-5-3-7-21(27)13-19/h3,5,7,13-14,16,18,20H,4,6,8-12,15,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyPGJGFHBPRUKVBI-UHFFFAOYSA-N
MW548.11 g/mol
LogP3.07
Rot. Bonds7

About N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide

N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide (PubChem CID 67322254) has the molecular formula C26H34ClN5O4S and a molecular weight of 548.11 g/mol. Its IUPAC name is N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide
PubChem CID67322254
Molecular FormulaC26H34ClN5O4S
Molecular Weight548.11 g/mol
Exact Mass547.20
IUPAC NameN-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C26H34ClN5O4S/c1-31-10-4-6-20(17-31)25(33)29-15-18-8-11-32(12-9-18)24-23(14-22(16-28-24)37(2,35)36)30-26(34)19-5-3-7-21(27)13-19/h3,5,7,13-14,16,18,20H,4,6,8-12,15,17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyPGJGFHBPRUKVBI-UHFFFAOYSA-N
XLogP3.07
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.11
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide (CID 67322254) is N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide is CN1CCCC(C(=O)NCC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is PGJGFHBPRUKVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4S/c1-31-10-4-6-20(17-31)25(33)29-15-18-8-11-32(12-9-18)24-23(14-22(16-28-24)37(2,35)36)30-26(34)19-5-3-7-21(27)13-19/h3,5,7,13-14,16,18,20H,4,6,8-12,15,17H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide?
N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 548.11 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(3-chlorobenzoyl)amino]-5-methylsulfonyl-2-pyridinyl]piperidin-4-yl]methyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 67322254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).