N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C27H36N4O3S — CID 123417246

IUPACN-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)N3CCC(COC)CC3)ccc21
InChIInChI=1S/C27H36N4O3S/c1-4-21(5-2)31-24-9-8-20(15-23(24)29-25(31)16-22-7-6-14-35-22)27(33)28-17-26(32)30-12-10-19(11-13-30)18-34-3/h6-9,14-15,19,21H,4-5,10-13,16-18H2,1-3H3,(H,28,33)
InChIKeySNDUBXCKROWDPN-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.66
Rot. Bonds10

About N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 123417246) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID123417246
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)N3CCC(COC)CC3)ccc21
InChIInChI=1S/C27H36N4O3S/c1-4-21(5-2)31-24-9-8-20(15-23(24)29-25(31)16-22-7-6-14-35-22)27(33)28-17-26(32)30-12-10-19(11-13-30)18-34-3/h6-9,14-15,19,21H,4-5,10-13,16-18H2,1-3H3,(H,28,33)
InChIKeySNDUBXCKROWDPN-UHFFFAOYSA-N
XLogP4.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 123417246) is N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)N3CCC(COC)CC3)ccc21.
What is the InChIKey of N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is SNDUBXCKROWDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-4-21(5-2)31-24-9-8-20(15-23(24)29-25(31)16-22-7-6-14-35-22)27(33)28-17-26(32)30-12-10-19(11-13-30)18-34-3/h6-9,14-15,19,21H,4-5,10-13,16-18H2,1-3H3,(H,28,33).
What are the key properties of N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123417246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).