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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Related Compounds

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-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915841
6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968198
6-chloro-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 172968606
6-chloro-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968064
3-[1-[2-(3,4-dihydro-2H-thiochromen-6-yl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21281819
N-[2-oxo-1-(1-propan-2-ylpiperidin-4-yl)-3H-benzimidazol-5-yl]acetamide
CID 58885028
N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide
CID 25105713
4-chloro-N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 53470220
6-chloro-3-[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 137498444
6-chloro-3-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968093
4-chloro-N-[(2S)-1-[4-(5-iodo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
CID 53469896

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).