2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid

C34H32N8O2S — CID 175940980

IUPAC2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid
SMILESCc1c(-c2nc3c(C(=O)O)cccc3n2-c2ccc(Nc3nc4ccccc4s3)nn2)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H32N8O2S/c1-19-24(17-35-41(19)18-34-14-20-11-21(15-34)13-22(12-20)16-34)31-38-30-23(32(43)44)5-4-7-26(30)42(31)29-10-9-28(39-40-29)37-33-36-25-6-2-3-8-27(25)45-33/h2-10,17,20-22H,11-16,18H2,1H3,(H,43,44)(H,36,37,39)
InChIKeySZHNHJDPVHIUBH-UHFFFAOYSA-N
MW616.75 g/mol
LogP7.26
Rot. Bonds7

About 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid

2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid (PubChem CID 175940980) has the molecular formula C34H32N8O2S and a molecular weight of 616.75 g/mol. Its IUPAC name is 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid
PubChem CID175940980
Molecular FormulaC34H32N8O2S
Molecular Weight616.75 g/mol
Exact Mass616.24
IUPAC Name2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid
SMILESCc1c(-c2nc3c(C(=O)O)cccc3n2-c2ccc(Nc3nc4ccccc4s3)nn2)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H32N8O2S/c1-19-24(17-35-41(19)18-34-14-20-11-21(15-34)13-22(12-20)16-34)31-38-30-23(32(43)44)5-4-7-26(30)42(31)29-10-9-28(39-40-29)37-33-36-25-6-2-3-8-27(25)45-33/h2-10,17,20-22H,11-16,18H2,1H3,(H,43,44)(H,36,37,39)
InChIKeySZHNHJDPVHIUBH-UHFFFAOYSA-N
XLogP7.26
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid (CID 175940980) is 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid is Cc1c(-c2nc3c(C(=O)O)cccc3n2-c2ccc(Nc3nc4ccccc4s3)nn2)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid?
The InChIKey is SZHNHJDPVHIUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O2S/c1-19-24(17-35-41(19)18-34-14-20-11-21(15-34)13-22(12-20)16-34)31-38-30-23(32(43)44)5-4-7-26(30)42(31)29-10-9-28(39-40-29)37-33-36-25-6-2-3-8-27(25)45-33/h2-10,17,20-22H,11-16,18H2,1H3,(H,43,44)(H,36,37,39).
What are the key properties of 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid?
2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid has a molecular weight of 616.75 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 175940980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).