4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde

C95H106BBr2N11O11S — CID 157214970

IUPAC4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
SMILESCN(CCO)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3cccnc23)cc1.CN1CCC(=C(Br)c2ccc(C(=O)N(C)CCO)cc2)CC1.CN1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.O=Cc1cscn1.OB(O)c1cccc2cccnc12
InChIInChI=1S/C26H29N3O2.C25H27N3O2.C17H23BrN2O2.C14H16BrNO2.C9H8BNO2.C4H3NOS/c1-28-15-12-20(13-16-28)24(23-7-3-5-21-6-4-14-27-25(21)23)19-8-10-22(11-9-19)26(31)29(2)17-18-30;1-28(16-17-29)25(30)21-9-7-18(8-10-21)23(19-11-14-26-15-12-19)22-6-2-4-20-5-3-13-27-24(20)22;1-19-9-7-14(8-10-19)16(18)13-3-5-15(6-4-13)17(22)20(2)11-12-21;1-16-8-6-11(7-9-16)13(15)10-2-4-12(5-3-10)14(17)18;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;6-1-4-2-7-3-5-4/h3-11,14,30H,12-13,15-18H2,1-2H3;2-10,13,26,29H,11-12,14-17H2,1H3;3-6,21H,7-12H2,1-2H3;2-5H,6-9H2,1H3,(H,17,18);1-6,12-13H;1-3H
InChIKeyASHRNZMRBHPIHM-UHFFFAOYSA-N
MW1780.65 g/mol
LogP13.98
Rot. Bonds18

About 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde

4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde (PubChem CID 157214970) has the molecular formula C95H106BBr2N11O11S and a molecular weight of 1780.65 g/mol. Its IUPAC name is 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
PubChem CID157214970
Molecular FormulaC95H106BBr2N11O11S
Molecular Weight1780.65 g/mol
Exact Mass1777.63
IUPAC Name4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
SMILESCN(CCO)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3cccnc23)cc1.CN1CCC(=C(Br)c2ccc(C(=O)N(C)CCO)cc2)CC1.CN1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.O=Cc1cscn1.OB(O)c1cccc2cccnc12
InChIInChI=1S/C26H29N3O2.C25H27N3O2.C17H23BrN2O2.C14H16BrNO2.C9H8BNO2.C4H3NOS/c1-28-15-12-20(13-16-28)24(23-7-3-5-21-6-4-14-27-25(21)23)19-8-10-22(11-9-19)26(31)29(2)17-18-30;1-28(16-17-29)25(30)21-9-7-18(8-10-21)23(19-11-14-26-15-12-19)22-6-2-4-20-5-3-13-27-24(20)22;1-19-9-7-14(8-10-19)16(18)13-3-5-15(6-4-13)17(22)20(2)11-12-21;1-16-8-6-11(7-9-16)13(15)10-2-4-12(5-3-10)14(17)18;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;6-1-4-2-7-3-5-4/h3-11,14,30H,12-13,15-18H2,1-2H3;2-10,13,26,29H,11-12,14-17H2,1H3;3-6,21H,7-12H2,1-2H3;2-5H,6-9H2,1H3,(H,17,18);1-6,12-13H;1-3H
InChIKeyASHRNZMRBHPIHM-UHFFFAOYSA-N
XLogP13.98
TPSA289.76 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.65
LogP ≤ 513.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde with MolForge

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Related Compounds

4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;bis(N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide);quinolin-8-ylboronic acid
CID 157344094
N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide;1,3-thiazole-4-carbaldehyde
CID 157358261
4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;bis(N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide);N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
CID 157722864
4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde
CID 161883753

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde?
The IUPAC name of 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde (CID 157214970) is 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde is CN(CCO)C(=O)c1ccc(C(=C2CCNCC2)c2cccc3cccnc23)cc1.CN1CCC(=C(Br)c2ccc(C(=O)N(C)CCO)cc2)CC1.CN1CCC(=C(Br)c2ccc(C(=O)O)cc2)CC1.CN1CCC(=C(c2ccc(C(=O)N(C)CCO)cc2)c2cccc3cccnc23)CC1.O=Cc1cscn1.OB(O)c1cccc2cccnc12.
What is the InChIKey of 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde?
The InChIKey is ASHRNZMRBHPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.C25H27N3O2.C17H23BrN2O2.C14H16BrNO2.C9H8BNO2.C4H3NOS/c1-28-15-12-20(13-16-28)24(23-7-3-5-21-6-4-14-27-25(21)23)19-8-10-22(11-9-19)26(31)29(2)17-18-30;1-28(16-17-29)25(30)21-9-7-18(8-10-21)23(19-11-14-26-15-12-19)22-6-2-4-20-5-3-13-27-24(20)22;1-19-9-7-14(8-10-19)16(18)13-3-5-15(6-4-13)17(22)20(2)11-12-21;1-16-8-6-11(7-9-16)13(15)10-2-4-12(5-3-10)14(17)18;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8;6-1-4-2-7-3-5-4/h3-11,14,30H,12-13,15-18H2,1-2H3;2-10,13,26,29H,11-12,14-17H2,1H3;3-6,21H,7-12H2,1-2H3;2-5H,6-9H2,1H3,(H,17,18);1-6,12-13H;1-3H.
What are the key properties of 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde?
4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde has a molecular weight of 1780.65 g/mol, XLogP of 13.98, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(1-methylpiperidin-4-ylidene)methyl]benzoic acid;4-[bromo-(1-methylpiperidin-4-ylidene)methyl]-N-(2-hydroxyethyl)-N-methylbenzamide;N-(2-hydroxyethyl)-N-methyl-4-[(1-methylpiperidin-4-ylidene)-quinolin-8-ylmethyl]benzamide;N-(2-hydroxyethyl)-N-methyl-4-[piperidin-4-ylidene(quinolin-8-yl)methyl]benzamide;quinolin-8-ylboronic acid;1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 157214970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).