N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide

C26H29N7O2S — CID 58015675

About N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide

N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 58015675) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 58015675
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3nc4ccccc4s3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C26H29N7O2S/c1-26(2)21-17(14-33(26)25(35)28-19(15-32(3)4)16-10-6-5-7-11-16)22(31-30-21)29-23(34)24-27-18-12-8-9-13-20(18)36-24/h5-13,19H,14-15H2,1-4H3,(H,28,35)(H2,29,30,31,34)/t19-/m1/s1
• InChIKey: WLTCYIUUSCKPSB-LJQANCHMSA-N
• XLogP: 4.33
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide (CID 58015675) is N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3nc4ccccc4s3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is WLTCYIUUSCKPSB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-26(2)21-17(14-33(26)25(35)28-19(15-32(3)4)16-10-6-5-7-11-16)22(31-30-21)29-23(34)24-27-18-12-8-9-13-20(18)36-24/h5-13,19H,14-15H2,1-4H3,(H,28,35)(H2,29,30,31,34)/t19-/m1/s1.

What are the key properties of N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide?

N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 58015675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).