3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H25N3O2S — CID 21281792

IUPAC3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C(=O)c1ccc2c(c1)CCS2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C23H25N3O2S/c1-15(22(27)17-6-7-21-16(14-17)10-13-29-21)25-11-8-18(9-12-25)26-20-5-3-2-4-19(20)24-23(26)28/h2-7,14-15,18H,8-13H2,1H3,(H,24,28)
InChIKeyVGWPWJNOXLLLRR-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.89
Rot. Bonds4

About 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21281792) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21281792
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C(=O)c1ccc2c(c1)CCS2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C23H25N3O2S/c1-15(22(27)17-6-7-21-16(14-17)10-13-29-21)25-11-8-18(9-12-25)26-20-5-3-2-4-19(20)24-23(26)28/h2-7,14-15,18H,8-13H2,1H3,(H,24,28)
InChIKeyVGWPWJNOXLLLRR-UHFFFAOYSA-N
XLogP3.89
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70425712
3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915841
3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21281819
N-cyclohexyl-N-methyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 78819042
3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46631968
N-(4-bromophenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46631954
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
N-[4-(difluoromethoxy)phenyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46632003
3-[(3R,4R)-3-methyl-1-[1-oxo-1-(3,4,5-trimethoxyphenyl)propan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70535443

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21281792) is 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C(=O)c1ccc2c(c1)CCS2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VGWPWJNOXLLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15(22(27)17-6-7-21-16(14-17)10-13-29-21)25-11-8-18(9-12-25)26-20-5-3-2-4-19(20)24-23(26)28/h2-7,14-15,18H,8-13H2,1H3,(H,24,28).
What are the key properties of 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 407.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21281792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).