N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide

C32H36Br2N6O6S — CID 68857419

IUPACN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2C(=O)Nc3ccccc3S2(O)O)CC1
InChIInChI=1S/C32H36Br2N6O6S/c33-24-17-20(18-25(34)29(24)41)19-27(30(42)38-13-7-22(8-14-38)21-5-11-35-12-6-21)37-31(43)39-15-9-23(10-16-39)40-32(44)36-26-3-1-2-4-28(26)47(40,45)46/h1-6,11-12,17-18,22-23,27,41,45-46H,7-10,13-16,19H2,(H,36,44)(H,37,43)/t27-/m1/s1
InChIKeyXLNCPNFNQNLIHX-HHHXNRCGSA-N
MW792.55 g/mol
LogP6.38
Rot. Bonds6

About N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide (PubChem CID 68857419) has the molecular formula C32H36Br2N6O6S and a molecular weight of 792.55 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide
PubChem CID68857419
Molecular FormulaC32H36Br2N6O6S
Molecular Weight792.55 g/mol
Exact Mass790.08
IUPAC NameN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2C(=O)Nc3ccccc3S2(O)O)CC1
InChIInChI=1S/C32H36Br2N6O6S/c33-24-17-20(18-25(34)29(24)41)19-27(30(42)38-13-7-22(8-14-38)21-5-11-35-12-6-21)37-31(43)39-15-9-23(10-16-39)40-32(44)36-26-3-1-2-4-28(26)47(40,45)46/h1-6,11-12,17-18,22-23,27,41,45-46H,7-10,13-16,19H2,(H,36,44)(H,37,43)/t27-/m1/s1
InChIKeyXLNCPNFNQNLIHX-HHHXNRCGSA-N
XLogP6.38
TPSA158.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.55
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945387
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide
CID 22945370
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 68854516
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945375
N-[(2R)-3-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10077832
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide
CID 22945362
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58987908
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(methylcarbamoylamino)piperidine-1-carboxamide
CID 54310377
methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 10440384
[2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 90843778
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945358
methyl 3-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]benzoate
CID 10056206

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide (CID 68857419) is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2C(=O)Nc3ccccc3S2(O)O)CC1.
What is the InChIKey of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide?
The InChIKey is XLNCPNFNQNLIHX-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36Br2N6O6S/c33-24-17-20(18-25(34)29(24)41)19-27(30(42)38-13-7-22(8-14-38)21-5-11-35-12-6-21)37-31(43)39-15-9-23(10-16-39)40-32(44)36-26-3-1-2-4-28(26)47(40,45)46/h1-6,11-12,17-18,22-23,27,41,45-46H,7-10,13-16,19H2,(H,36,44)(H,37,43)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide?
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide has a molecular weight of 792.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 68857419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).