5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide

C20H24N4O3S2 — CID 42535905

About 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide

5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide (PubChem CID 42535905) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide
• PubChem CID: 42535905
• Molecular Formula: C20H24N4O3S2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.13
• IUPAC Name: 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide
• SMILES: COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)Nc1ncc(C)s1)n2C
• InChI: InChI=1S/C20H24N4O3S2/c1-12-11-21-20(29-12)23-18(25)15(7-8-28-4)22-19(26)17-10-13-9-14(27-3)5-6-16(13)24(17)2/h5-6,9-11,15H,7-8H2,1-4H3,(H,22,26)(H,21,23,25)/t15-/m0/s1
• InChIKey: KWAKLNOYCLXEQM-HNNXBMFYSA-N
• XLogP: 3.44
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide?

The IUPAC name of 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide (CID 42535905) is 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide.

What is the SMILES notation for 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide?

The canonical SMILES for 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide is COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)Nc1ncc(C)s1)n2C.

What is the InChIKey of 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide?

The InChIKey is KWAKLNOYCLXEQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-12-11-21-20(29-12)23-18(25)15(7-8-28-4)22-19(26)17-10-13-9-14(27-3)5-6-16(13)24(17)2/h5-6,9-11,15H,7-8H2,1-4H3,(H,22,26)(H,21,23,25)/t15-/m0/s1.

What are the key properties of 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide?

5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-1-methyl-N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]indole-2-carboxamide is sourced from PubChem (CID 42535905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).