3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H30N4OS — CID 10476701

IUPAC3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(CN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)s1
InChIInChI=1S/C23H30N4OS/c1-17-6-7-20(29-17)16-25-12-8-18(9-13-25)26-14-10-19(11-15-26)27-22-5-3-2-4-21(22)24-23(27)28/h2-7,18-19H,8-16H2,1H3,(H,24,28)
InChIKeyLLBMSTOGYCANRD-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.00
Rot. Bonds4

About 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10476701) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10476701
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1ccc(CN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)s1
InChIInChI=1S/C23H30N4OS/c1-17-6-7-20(29-17)16-25-12-8-18(9-13-25)26-14-10-19(11-15-26)27-22-5-3-2-4-21(22)24-23(27)28/h2-7,18-19H,8-16H2,1H3,(H,24,28)
InChIKeyLLBMSTOGYCANRD-UHFFFAOYSA-N
XLogP4.00
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10476701) is 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(CN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)s1.
What is the InChIKey of 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is LLBMSTOGYCANRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-17-6-7-20(29-17)16-25-12-8-18(9-13-25)26-14-10-19(11-15-26)27-22-5-3-2-4-21(22)24-23(27)28/h2-7,18-19H,8-16H2,1H3,(H,24,28).
What are the key properties of 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 410.59 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10476701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).