6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

C24H33N7O2S — CID 123936594

About 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 123936594) has the molecular formula C24H33N7O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 123936594
• Molecular Formula: C24H33N7O2S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.24
• IUPAC Name: 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCC(C)NC(=O)CN(C)C
• InChI: InChI=1S/C24H33N7O2S/c1-15(2)28-20-11-22(30-17-6-7-19-21(10-17)34-14-27-19)26-12-18(20)24(33)25-9-8-16(3)29-23(32)13-31(4)5/h6-7,10-12,14-16H,8-9,13H2,1-5H3,(H,25,33)(H,29,32)(H2,26,28,30)
• InChIKey: JHCXRLXIBXCPFU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 123936594) is 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCC(C)NC(=O)CN(C)C.

What is the InChIKey of 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is JHCXRLXIBXCPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2S/c1-15(2)28-20-11-22(30-17-6-7-19-21(10-17)34-14-27-19)26-12-18(20)24(33)25-9-8-16(3)29-23(32)13-31(4)5/h6-7,10-12,14-16H,8-9,13H2,1-5H3,(H,25,33)(H,29,32)(H2,26,28,30).

What are the key properties of 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-ylamino)-N-[3-[[2-(dimethylamino)acetyl]amino]butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123936594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).