N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

C24H37N5O4 — CID 67320423

IUPACN-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)C2CNC[C@@H](C(N)=O)C2)nc2c(OC)cccc21
InChIInChI=1S/C24H37N5O4/c1-16(2)15-29(18-12-17(22(25)30)13-26-14-18)24(31)23-27-21-19(8-7-9-20(21)33-4)28(23)10-5-6-11-32-3/h7-9,16-18,26H,5-6,10-15H2,1-4H3,(H2,25,30)/t17-,18?/m0/s1
InChIKeyFEJQVHCPUAGCQR-ZENAZSQFSA-N
MW459.59 g/mol
LogP2.03
Rot. Bonds11

About N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide

N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (PubChem CID 67320423) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
PubChem CID67320423
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC NameN-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)C2CNC[C@@H](C(N)=O)C2)nc2c(OC)cccc21
InChIInChI=1S/C24H37N5O4/c1-16(2)15-29(18-12-17(22(25)30)13-26-14-18)24(31)23-27-21-19(8-7-9-20(21)33-4)28(23)10-5-6-11-32-3/h7-9,16-18,26H,5-6,10-15H2,1-4H3,(H2,25,30)/t17-,18?/m0/s1
InChIKeyFEJQVHCPUAGCQR-ZENAZSQFSA-N
XLogP2.03
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The IUPAC name of N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (CID 67320423) is N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)C2CNC[C@@H](C(N)=O)C2)nc2c(OC)cccc21.
What is the InChIKey of N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
The InChIKey is FEJQVHCPUAGCQR-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H37N5O4/c1-16(2)15-29(18-12-17(22(25)30)13-26-14-18)24(31)23-27-21-19(8-7-9-20(21)33-4)28(23)10-5-6-11-32-3/h7-9,16-18,26H,5-6,10-15H2,1-4H3,(H2,25,30)/t17-,18?/m0/s1.
What are the key properties of N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide?
N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-carbamoylpiperidin-3-yl]-4-methoxy-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 67320423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).