1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane

C33H54N4O3S — CID 154667601

About 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane

1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane (PubChem CID 154667601) has the molecular formula C33H54N4O3S and a molecular weight of 586.89 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
• PubChem CID: 154667601
• Molecular Formula: C33H54N4O3S
• Molecular Weight: 586.89 g/mol
• Exact Mass: 586.39
• IUPAC Name: 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
• SMILES: CCC.CCCCC(C)C.COC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C21H24N4O2S.C7H16.C3H8.C2H6O/c1-14-6-5-7-15(10-14)17-13-28-20(23-17)24-18(26)11-22-19(27)16-8-9-25(12-16)21(2,3)4;1-4-5-6-7(2)3;2*1-3-2/h5-10,12-13H,11H2,1-4H3,(H,22,27)(H,23,24,26);7H,4-6H2,1-3H3;3H2,1-2H3;1-2H3
• InChIKey: KFGZOHBLVDDSNX-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.89
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane?

The IUPAC name of 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane (CID 154667601) is 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane.

What is the SMILES notation for 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane?

The canonical SMILES for 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane is CCC.CCCCC(C)C.COC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)c1.

What is the InChIKey of 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane?

The InChIKey is KFGZOHBLVDDSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C7H16.C3H8.C2H6O/c1-14-6-5-7-15(10-14)17-13-28-20(23-17)24-18(26)11-22-19(27)16-8-9-25(12-16)21(2,3)4;1-4-5-6-7(2)3;2*1-3-2/h5-10,12-13H,11H2,1-4H3,(H,22,27)(H,23,24,26);7H,4-6H2,1-3H3;3H2,1-2H3;1-2H3.

What are the key properties of 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane?

1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane has a molecular weight of 586.89 g/mol, XLogP of 8.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane is sourced from PubChem (CID 154667601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).