N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

C27H34ClN5O5S — CID 67341256

IUPACN-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCC(=O)N1CCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C27H34ClN5O5S/c1-18(34)32-12-8-22(9-13-32)30-25(35)14-19-6-10-33(11-7-19)26-24(16-23(17-29-26)39(2,37)38)31-27(36)20-4-3-5-21(28)15-20/h3-5,15-17,19,22H,6-14H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyVTBURZCCUQAEEO-UHFFFAOYSA-N
MW576.12 g/mol
LogP3.12
Rot. Bonds7

About N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide

N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (PubChem CID 67341256) has the molecular formula C27H34ClN5O5S and a molecular weight of 576.12 g/mol. Its IUPAC name is N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
PubChem CID67341256
Molecular FormulaC27H34ClN5O5S
Molecular Weight576.12 g/mol
Exact Mass575.20
IUPAC NameN-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide
SMILESCC(=O)N1CCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C27H34ClN5O5S/c1-18(34)32-12-8-22(9-13-32)30-25(35)14-19-6-10-33(11-7-19)26-24(16-23(17-29-26)39(2,37)38)31-27(36)20-4-3-5-21(28)15-20/h3-5,15-17,19,22H,6-14H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyVTBURZCCUQAEEO-UHFFFAOYSA-N
XLogP3.12
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide (CID 67341256) is N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is CC(=O)N1CCC(NC(=O)CC2CCN(c3ncc(S(C)(=O)=O)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
The InChIKey is VTBURZCCUQAEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O5S/c1-18(34)32-12-8-22(9-13-32)30-25(35)14-19-6-10-33(11-7-19)26-24(16-23(17-29-26)39(2,37)38)31-27(36)20-4-3-5-21(28)15-20/h3-5,15-17,19,22H,6-14H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide?
N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide has a molecular weight of 576.12 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]-3-chlorobenzamide is sourced from PubChem (CID 67341256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).