1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one

C49H44N8O5S — CID 87395293

IUPAC1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
SMILESCC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CN1CC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIInChI=1S/C26H24N4O3.C23H20N4O2S/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;1-27-14-15(13-21(27)28)18-5-4-12-24-22(18)29-17-10-8-16(9-11-17)25-23-26-19-6-2-3-7-20(19)30-23/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,15H,13-14H2,1H3,(H,25,26)
InChIKeyBGJCMZOIRGODPP-UHFFFAOYSA-N
MW857.01 g/mol
LogP9.88
Rot. Bonds10

About 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one

1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one (PubChem CID 87395293) has the molecular formula C49H44N8O5S and a molecular weight of 857.01 g/mol. Its IUPAC name is 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
PubChem CID87395293
Molecular FormulaC49H44N8O5S
Molecular Weight857.01 g/mol
Exact Mass856.32
IUPAC Name1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
SMILESCC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CN1CC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIInChI=1S/C26H24N4O3.C23H20N4O2S/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;1-27-14-15(13-21(27)28)18-5-4-12-24-22(18)29-17-10-8-16(9-11-17)25-23-26-19-6-2-3-7-20(19)30-23/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,15H,13-14H2,1H3,(H,25,26)
InChIKeyBGJCMZOIRGODPP-UHFFFAOYSA-N
XLogP9.88
TPSA155.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.01
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one (CID 87395293) is 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one is CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CN1CC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O.
What is the InChIKey of 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
The InChIKey is BGJCMZOIRGODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.C23H20N4O2S/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25;1-27-14-15(13-21(27)28)18-5-4-12-24-22(18)29-17-10-8-16(9-11-17)25-23-26-19-6-2-3-7-20(19)30-23/h2-11,14,18H,12-13,15-16H2,1H3,(H,28,29);2-12,15H,13-14H2,1H3,(H,25,26).
What are the key properties of 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one?
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one has a molecular weight of 857.01 g/mol, XLogP of 9.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 87395293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).