N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C33H48IN5O2S — CID 126515076

IUPACN-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCCN(CI)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc3c(c2)nc(Cc2cccs2)n3C(CC)CC)CC1
InChIInChI=1S/C33H48IN5O2S/c1-6-15-38(22-34)26-13-16-37(17-14-26)33(41)29(19-23(4)5)36-32(40)24-11-12-30-28(20-24)35-31(21-27-10-9-18-42-27)39(30)25(7-2)8-3/h9-12,18,20,23,25-26,29H,6-8,13-17,19,21-22H2,1-5H3,(H,36,40)/t29-/m0/s1
InChIKeyQFGJRBRCRZIGNT-LJAQVGFWSA-N
MW705.75 g/mol
LogP7.29
Rot. Bonds14

About N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 126515076) has the molecular formula C33H48IN5O2S and a molecular weight of 705.75 g/mol. Its IUPAC name is N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID126515076
Molecular FormulaC33H48IN5O2S
Molecular Weight705.75 g/mol
Exact Mass705.26
IUPAC NameN-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCCN(CI)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc3c(c2)nc(Cc2cccs2)n3C(CC)CC)CC1
InChIInChI=1S/C33H48IN5O2S/c1-6-15-38(22-34)26-13-16-37(17-14-26)33(41)29(19-23(4)5)36-32(40)24-11-12-30-28(20-24)35-31(21-27-10-9-18-42-27)39(30)25(7-2)8-3/h9-12,18,20,23,25-26,29H,6-8,13-17,19,21-22H2,1-5H3,(H,36,40)/t29-/m0/s1
InChIKeyQFGJRBRCRZIGNT-LJAQVGFWSA-N
XLogP7.29
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.75
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 126515076) is N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCCN(CI)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc3c(c2)nc(Cc2cccs2)n3C(CC)CC)CC1.
What is the InChIKey of N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is QFGJRBRCRZIGNT-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H48IN5O2S/c1-6-15-38(22-34)26-13-16-37(17-14-26)33(41)29(19-23(4)5)36-32(40)24-11-12-30-28(20-24)35-31(21-27-10-9-18-42-27)39(30)25(7-2)8-3/h9-12,18,20,23,25-26,29H,6-8,13-17,19,21-22H2,1-5H3,(H,36,40)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 705.75 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[iodomethyl(propyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126515076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).