4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide

C27H24N8O3S2 — CID 71659987

About 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide

4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 71659987) has the molecular formula C27H24N8O3S2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide
• PubChem CID: 71659987
• Molecular Formula: C27H24N8O3S2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.14
• IUPAC Name: 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2cc(Nc3ccc4ncsc4c3)ncc2-c2nnc(C(=O)N3CC[C@@H](O)C3)s2)cc1
• InChI: InChI=1S/C27H24N8O3S2/c1-28-24(37)15-2-4-16(5-3-15)31-21-11-23(32-17-6-7-20-22(10-17)39-14-30-20)29-12-19(21)25-33-34-26(40-25)27(38)35-9-8-18(36)13-35/h2-7,10-12,14,18,36H,8-9,13H2,1H3,(H,28,37)(H2,29,31,32)/t18-/m1/s1
• InChIKey: DMUYVIYISCGQSV-GOSISDBHSA-N
• XLogP: 4.26
• TPSA: 145.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide?

The IUPAC name of 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide (CID 71659987) is 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide.

What is the SMILES notation for 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide?

The canonical SMILES for 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2cc(Nc3ccc4ncsc4c3)ncc2-c2nnc(C(=O)N3CC[C@@H](O)C3)s2)cc1.

What is the InChIKey of 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide?

The InChIKey is DMUYVIYISCGQSV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24N8O3S2/c1-28-24(37)15-2-4-16(5-3-15)31-21-11-23(32-17-6-7-20-22(10-17)39-14-30-20)29-12-19(21)25-33-34-26(40-25)27(38)35-9-8-18(36)13-35/h2-7,10-12,14,18,36H,8-9,13H2,1H3,(H,28,37)(H2,29,31,32)/t18-/m1/s1.

What are the key properties of 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide?

4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 572.68 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(1,3-benzothiazol-6-ylamino)-5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 71659987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).