[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

C24H29ClN6O4 — CID 68616778

About [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 68616778) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 g/mol. Its IUPAC name is [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
• PubChem CID: 68616778
• Molecular Formula: C24H29ClN6O4
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.19
• IUPAC Name: [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
• SMILES: CC(C)N1CCC(NC(=O)Oc2nc3c(CO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C24H29ClN6O4/c1-15(2)30-10-8-18(9-11-30)27-24(34)35-23-29-22-16(14-32)4-3-5-19(22)31(23)13-21(33)28-20-7-6-17(25)12-26-20/h3-7,12,15,18,32H,8-11,13-14H2,1-2H3,(H,27,34)(H,26,28,33)
• InChIKey: NKFHJWUCAHNDMH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The IUPAC name of [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 68616778) is [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.

What is the SMILES notation for [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The canonical SMILES for [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is CC(C)N1CCC(NC(=O)Oc2nc3c(CO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1.

What is the InChIKey of [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

The InChIKey is NKFHJWUCAHNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c1-15(2)30-10-8-18(9-11-30)27-24(34)35-23-29-22-16(14-32)4-3-5-19(22)31(23)13-21(33)28-20-7-6-17(25)12-26-20/h3-7,12,15,18,32H,8-11,13-14H2,1-2H3,(H,27,34)(H,26,28,33).

What are the key properties of [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?

[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 500.99 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-(hydroxymethyl)benzimidazol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 68616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).