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

C23H24N6O3S — CID 162839722

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

(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162839722) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 162839722
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
• InChI: InChI=1S/C23H24N6O3S/c30-18-11-17(22(32)25-13-14-3-1-8-24-12-14)21-19(20(18)31)28-23(33-21)27-15-4-6-16(7-5-15)29-10-2-9-26-29/h1-10,12,17-21,30-31H,11,13H2,(H,25,32)(H,27,28)/t17-,18-,19-,20+,21-/m1/s1
• InChIKey: RHKGGTIXGYLPOU-SSSFQFABSA-N
• XLogP: 1.58
• TPSA: 124.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162839722) is (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

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

The canonical SMILES for (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCc1cccnc1)[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,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is RHKGGTIXGYLPOU-SSSFQFABSA-N. The full InChI is InChI=1S/C23H24N6O3S/c30-18-11-17(22(32)25-13-14-3-1-8-24-12-14)21-19(20(18)31)28-23(33-21)27-15-4-6-16(7-5-15)29-10-2-9-26-29/h1-10,12,17-21,30-31H,11,13H2,(H,25,32)(H,27,28)/t17-,18-,19-,20+,21-/m1/s1.

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

(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,7S,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162839722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).