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

C24H26ClN3O2S — CID 70425712

IUPAC6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C(=O)c1ccc2c(c1)CCCS2)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C24H26ClN3O2S/c1-15(23(29)17-4-7-22-16(13-17)3-2-12-31-22)27-10-8-19(9-11-27)28-21-6-5-18(25)14-20(21)26-24(28)30/h4-7,13-15,19H,2-3,8-12H2,1H3,(H,26,30)
InChIKeyQONVQTXTKIVAPG-UHFFFAOYSA-N
MW456.01 g/mol
LogP4.93
Rot. Bonds4

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

6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 70425712) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID70425712
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C(=O)c1ccc2c(c1)CCCS2)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C24H26ClN3O2S/c1-15(23(29)17-4-7-22-16(13-17)3-2-12-31-22)27-10-8-19(9-11-27)28-21-6-5-18(25)14-20(21)26-24(28)30/h4-7,13-15,19H,2-3,8-12H2,1H3,(H,26,30)
InChIKeyQONVQTXTKIVAPG-UHFFFAOYSA-N
XLogP4.93
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 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) is 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C(=O)c1ccc2c(c1)CCCS2)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QONVQTXTKIVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-15(23(29)17-4-7-22-16(13-17)3-2-12-31-22)27-10-8-19(9-11-27)28-21-6-5-18(25)14-20(21)26-24(28)30/h4-7,13-15,19H,2-3,8-12H2,1H3,(H,26,30).
What are the key properties of 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 456.01 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[1-(3,4-dihydro-2H-thiochromen-6-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70425712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).