3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C25H32ClN5O4S — CID 67340320

IUPAC3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCCNCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H32ClN5O4S/c1-36(34,35)21-16-22(29-25(33)19-4-2-5-20(26)15-19)24(28-17-21)31-11-6-18(7-12-31)14-23(32)30-10-3-8-27-9-13-30/h2,4-5,15-18,27H,3,6-14H2,1H3,(H,29,33)
InChIKeyABWNVWOGOGHREL-UHFFFAOYSA-N
MW534.08 g/mol
LogP2.82
Rot. Bonds6

About 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67340320) has the molecular formula C25H32ClN5O4S and a molecular weight of 534.08 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67340320
Molecular FormulaC25H32ClN5O4S
Molecular Weight534.08 g/mol
Exact Mass533.19
IUPAC Name3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCCNCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H32ClN5O4S/c1-36(34,35)21-16-22(29-25(33)19-4-2-5-20(26)15-19)24(28-17-21)31-11-6-18(7-12-31)14-23(32)30-10-3-8-27-9-13-30/h2,4-5,15-18,27H,3,6-14H2,1H3,(H,29,33)
InChIKeyABWNVWOGOGHREL-UHFFFAOYSA-N
XLogP2.82
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67340320) is 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N3CCCNCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is ABWNVWOGOGHREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O4S/c1-36(34,35)21-16-22(29-25(33)19-4-2-5-20(26)15-19)24(28-17-21)31-11-6-18(7-12-31)14-23(32)30-10-3-8-27-9-13-30/h2,4-5,15-18,27H,3,6-14H2,1H3,(H,29,33).
What are the key properties of 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 534.08 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67340320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).