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

C30H30N8O2S2 — CID 155592576

IUPAC5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2sc(Nc3ccc(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H30N8O2S2/c1-16-20(14-31-38(16)15-30-11-17-8-18(12-30)10-19(9-17)13-30)26-25(27(39)40)35-29(42-26)34-24-7-6-23(36-37-24)33-28-32-21-4-2-3-5-22(21)41-28/h2-7,14,17-19H,8-13,15H2,1H3,(H,39,40)(H,32,33,36)(H,34,35,37)
InChIKeyVOXUDRICTWVCSQ-UHFFFAOYSA-N
MW598.76 g/mol
LogP7.12
Rot. Bonds8

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

5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 155592576) has the molecular formula C30H30N8O2S2 and a molecular weight of 598.76 g/mol. Its IUPAC name is 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID155592576
Molecular FormulaC30H30N8O2S2
Molecular Weight598.76 g/mol
Exact Mass598.19
IUPAC Name5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2sc(Nc3ccc(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H30N8O2S2/c1-16-20(14-31-38(16)15-30-11-17-8-18(12-30)10-19(9-17)13-30)26-25(27(39)40)35-29(42-26)34-24-7-6-23(36-37-24)33-28-32-21-4-2-3-5-22(21)41-28/h2-7,14,17-19H,8-13,15H2,1H3,(H,39,40)(H,32,33,36)(H,34,35,37)
InChIKeyVOXUDRICTWVCSQ-UHFFFAOYSA-N
XLogP7.12
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 155592576) is 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is Cc1c(-c2sc(Nc3ccc(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VOXUDRICTWVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2S2/c1-16-20(14-31-38(16)15-30-11-17-8-18(12-30)10-19(9-17)13-30)26-25(27(39)40)35-29(42-26)34-24-7-6-23(36-37-24)33-28-32-21-4-2-3-5-22(21)41-28/h2-7,14,17-19H,8-13,15H2,1H3,(H,39,40)(H,32,33,36)(H,34,35,37).
What are the key properties of 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid?
5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 598.76 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).