4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide

C46H53N9O4S — CID 177209062

IUPAC4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(NCc6cccc7scnc67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=C=O)NC1=C=O
InChIInChI=1S/C46H53N9O4S/c1-59-43-23-36(9-10-37(43)46(58)50-38-11-8-34(28-56)49-41(38)29-57)53-20-12-31(13-21-53)26-52-18-14-35(15-19-52)55-27-33-22-40(42(24-39(33)51-55)54-16-3-2-4-17-54)47-25-32-6-5-7-44-45(32)48-30-60-44/h5-7,9-10,22-24,27,30-31,35,38,47,49H,2-4,8,11-21,25-26H2,1H3,(H,50,58)/t38-/m0/s1
InChIKeyZHFJYXYVWPRETJ-LHEWISCISA-N
MW828.06 g/mol
LogP6.72
Rot. Bonds11

About 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide

4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide (PubChem CID 177209062) has the molecular formula C46H53N9O4S and a molecular weight of 828.06 g/mol. Its IUPAC name is 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide
PubChem CID177209062
Molecular FormulaC46H53N9O4S
Molecular Weight828.06 g/mol
Exact Mass827.39
IUPAC Name4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(NCc6cccc7scnc67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=C=O)NC1=C=O
InChIInChI=1S/C46H53N9O4S/c1-59-43-23-36(9-10-37(43)46(58)50-38-11-8-34(28-56)49-41(38)29-57)53-20-12-31(13-21-53)26-52-18-14-35(15-19-52)55-27-33-22-40(42(24-39(33)51-55)54-16-3-2-4-17-54)47-25-32-6-5-7-44-45(32)48-30-60-44/h5-7,9-10,22-24,27,30-31,35,38,47,49H,2-4,8,11-21,25-26H2,1H3,(H,50,58)/t38-/m0/s1
InChIKeyZHFJYXYVWPRETJ-LHEWISCISA-N
XLogP6.72
TPSA136.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide with MolForge

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Related Compounds

N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
CID 177209038
N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 177209223
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 177209137
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]tetrazolo[1,5-a]pyridine-5-carboxamide
CID 177209238
4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 177209130
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide
CID 177209122
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 177209166
6-amino-N-[2-[1-[[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]pyridazine-4-carboxamide
CID 177209077
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 176674044
N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide
CID 170520406
2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504551
N-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methylamino]cyclohexyl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
CID 177209176

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide?
The IUPAC name of 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide (CID 177209062) is 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide is COc1cc(N2CCC(CN3CCC(n4cc5cc(NCc6cccc7scnc67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=C=O)NC1=C=O.
What is the InChIKey of 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide?
The InChIKey is ZHFJYXYVWPRETJ-LHEWISCISA-N. The full InChI is InChI=1S/C46H53N9O4S/c1-59-43-23-36(9-10-37(43)46(58)50-38-11-8-34(28-56)49-41(38)29-57)53-20-12-31(13-21-53)26-52-18-14-35(15-19-52)55-27-33-22-40(42(24-39(33)51-55)54-16-3-2-4-17-54)47-25-32-6-5-7-44-45(32)48-30-60-44/h5-7,9-10,22-24,27,30-31,35,38,47,49H,2-4,8,11-21,25-26H2,1H3,(H,50,58)/t38-/m0/s1.
What are the key properties of 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide?
4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide has a molecular weight of 828.06 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 177209062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).