(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C20H20N6O3S2 — CID 163156465

About (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163156465) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 163156465
• Molecular Formula: C20H20N6O3S2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.10
• IUPAC Name: (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: O=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
• InChI: InChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)25-19-21-7-9-30-19)17-15(16(14)28)24-20(31-17)23-11-2-4-12(5-3-11)26-8-1-6-22-26/h1-9,13-17,27-28H,10H2,(H,23,24)(H,21,25,29)/t13-,14+,15+,16-,17+/m0/s1
• InChIKey: PHEAKGURYJLNRK-JZAWBGDQSA-N
• XLogP: 1.96
• TPSA: 124.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The IUPAC name of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163156465) is (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21.

What is the InChIKey of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is PHEAKGURYJLNRK-JZAWBGDQSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c27-14-10-13(18(29)25-19-21-7-9-30-19)17-15(16(14)28)24-20(31-17)23-11-2-4-12(5-3-11)26-8-1-6-22-26/h1-9,13-17,27-28H,10H2,(H,23,24)(H,21,25,29)/t13-,14+,15+,16-,17+/m0/s1.

What are the key properties of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163156465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).