5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide

C18H24N6O4S — CID 71548006

About 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 71548006) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
• PubChem CID: 71548006
• Molecular Formula: C18H24N6O4S
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.16
• IUPAC Name: 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
• SMILES: COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
• InChI: InChI=1S/C18H24N6O4S/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m0/s1
• InChIKey: MICOMLRETSSUOK-DZGCQCFKSA-N
• XLogP: 0.56
• TPSA: 162.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?

The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 71548006) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?

The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide is COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1.

What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?

The InChIKey is MICOMLRETSSUOK-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-10-5-12(28-2)7-16(22-10)24-14-6-11(8-21-17(14)18(20)25)23-15-9-29(26,27)4-3-13(15)19/h5-8,13,15,23H,3-4,9,19H2,1-2H3,(H2,20,25)(H,22,24)/t13-,15+/m0/s1.

What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide?

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 71548006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).