4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane

C49H48N8O5S — CID 143998182

IUPAC4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane
SMILESCC.O=C1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.OC1CCCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H20N4O3.C23H22N4O2S.C2H6/c29-17-9-5-15(6-10-17)21-24(26-14-13-25-21)31-18-11-7-16(8-12-18)22(30)23-27-19-3-1-2-4-20(19)28-23;28-17-5-3-4-15(14-17)21-22(25-13-12-24-21)29-18-10-8-16(9-11-18)26-23-27-19-6-1-2-7-20(19)30-23;1-2/h1-4,7-8,11-15H,5-6,9-10H2,(H,27,28);1-2,6-13,15,17,28H,3-5,14H2,(H,26,27);1-2H3
InChIKeyUKTCVKRTAMBCHO-UHFFFAOYSA-N
MW861.04 g/mol
LogP11.27
Rot. Bonds10

About 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane

4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane (PubChem CID 143998182) has the molecular formula C49H48N8O5S and a molecular weight of 861.04 g/mol. Its IUPAC name is 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane.

Molecular Properties

Compound Name4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane
PubChem CID143998182
Molecular FormulaC49H48N8O5S
Molecular Weight861.04 g/mol
Exact Mass860.35
IUPAC Name4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane
SMILESCC.O=C1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.OC1CCCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H20N4O3.C23H22N4O2S.C2H6/c29-17-9-5-15(6-10-17)21-24(26-14-13-25-21)31-18-11-7-16(8-12-18)22(30)23-27-19-3-1-2-4-20(19)28-23;28-17-5-3-4-15(14-17)21-22(25-13-12-24-21)29-18-10-8-16(9-11-18)26-23-27-19-6-1-2-7-20(19)30-23;1-2/h1-4,7-8,11-15H,5-6,9-10H2,(H,27,28);1-2,6-13,15,17,28H,3-5,14H2,(H,26,27);1-2H3
InChIKeyUKTCVKRTAMBCHO-UHFFFAOYSA-N
XLogP11.27
TPSA177.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.04
LogP ≤ 511.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane with MolForge

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Related Compounds

1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 91159356
1H-benzimidazol-2-yl-[4-[3-[(3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
CID 58327648
1H-benzimidazol-2-yl-[4-[3-[(3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
CID 59351158
(Rac)-trans-(1h-benzo[d]imidazol-2-yl)(4-(3-(3-hydroxycyclohexyl)pyrazin-2-yloxy)phenyl)methanone
CID 59351168
(Rac)-cis-(1h-benzo[d]imidazol-2-yl)(4-(3-(3-hydroxycyclohexyl)pyrazin-2-yloxy)phenyl)methanone
CID 59351182
1H-benzimidazol-2-yl-[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrazin-2-yl]oxyphenyl]methanone
CID 59351211
1H-benzimidazol-2-yl-[4-[3-[(1R,3R)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
CID 59351263
1H-benzimidazol-2-yl-[4-[3-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
CID 59351296
1H-benzimidazol-2-yl-[4-[3-(3-hydroxycyclohexyl)pyrazin-2-yl]oxyphenyl]methanone
CID 66986408
1H-benzimidazol-2-yl-[4-[3-[(1S)-3-hydroxycyclohexyl]pyrazin-2-yl]oxyphenyl]methanone
CID 70667796
1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone
CID 70915878
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane?
The IUPAC name of 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane (CID 143998182) is 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane.
What is the SMILES notation for 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane?
The canonical SMILES for 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane is CC.O=C1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.OC1CCCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane?
The InChIKey is UKTCVKRTAMBCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3.C23H22N4O2S.C2H6/c29-17-9-5-15(6-10-17)21-24(26-14-13-25-21)31-18-11-7-16(8-12-18)22(30)23-27-19-3-1-2-4-20(19)28-23;28-17-5-3-4-15(14-17)21-22(25-13-12-24-21)29-18-10-8-16(9-11-18)26-23-27-19-6-1-2-7-20(19)30-23;1-2/h1-4,7-8,11-15H,5-6,9-10H2,(H,27,28);1-2,6-13,15,17,28H,3-5,14H2,(H,26,27);1-2H3.
What are the key properties of 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane?
4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane has a molecular weight of 861.04 g/mol, XLogP of 11.27, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane is sourced from PubChem (CID 143998182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).