(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C22H27N5O3S — CID 40780809

About (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780809) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• PubChem CID: 40780809
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
• SMILES: CN(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]3S2)cc1
• InChI: InChI=1S/C22H27N5O3S/c1-27(2)15-7-5-14(6-8-15)25-22-26-18-19(29)17(28)10-16(20(18)31-22)21(30)24-12-13-4-3-9-23-11-13/h3-9,11,16-20,28-29H,10,12H2,1-2H3,(H,24,30)(H,25,26)/t16-,17+,18-,19-,20+/m0/s1
• InChIKey: CHFBFQPWCYKQPQ-LJDSDSDDSA-N
• XLogP: 1.46
• TPSA: 110.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The IUPAC name of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780809) is (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]3S2)cc1.

What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

The InChIKey is CHFBFQPWCYKQPQ-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-27(2)15-7-5-14(6-8-15)25-22-26-18-19(29)17(28)10-16(20(18)31-22)21(30)24-12-13-4-3-9-23-11-13/h3-9,11,16-20,28-29H,10,12H2,1-2H3,(H,24,30)(H,25,26)/t16-,17+,18-,19-,20+/m0/s1.

What are the key properties of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?

(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).