3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H27N3O2S — CID 21281819

IUPAC3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC(O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C23H27N3O2S/c27-21(16-7-8-22-17(14-16)4-3-13-29-22)15-25-11-9-18(10-12-25)26-20-6-2-1-5-19(20)24-23(26)28/h1-2,5-8,14,18,21,27H,3-4,9-13,15H2,(H,24,28)
InChIKeyZKNDJVFKQPVQHP-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.74
Rot. Bonds4

About 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21281819) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21281819
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC(O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C23H27N3O2S/c27-21(16-7-8-22-17(14-16)4-3-13-29-22)15-25-11-9-18(10-12-25)26-20-6-2-1-5-19(20)24-23(26)28/h1-2,5-8,14,18,21,27H,3-4,9-13,15H2,(H,24,28)
InChIKeyZKNDJVFKQPVQHP-UHFFFAOYSA-N
XLogP3.74
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-(2-hydroxy-2-naphthalen-2-ylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915864
3-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168464
[4-[(1S)-1-hydroxy-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 102438051
3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21281792
3-[1-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126772981
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
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-[2-hydroxy-3-(oxan-4-yloxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126785090
3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168481
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40872849
1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 21281819) is 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC(O)c2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZKNDJVFKQPVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-21(16-7-8-22-17(14-16)4-3-13-29-22)15-25-11-9-18(10-12-25)26-20-6-2-1-5-19(20)24-23(26)28/h1-2,5-8,14,18,21,27H,3-4,9-13,15H2,(H,24,28).
What are the key properties of 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 409.56 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21281819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).