ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide

C31H46N4O3S — CID 154669410

About ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide

ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (PubChem CID 154669410) has the molecular formula C31H46N4O3S and a molecular weight of 554.80 g/mol. Its IUPAC name is ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
• PubChem CID: 154669410
• Molecular Formula: C31H46N4O3S
• Molecular Weight: 554.80 g/mol
• Exact Mass: 554.33
• IUPAC Name: ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
• SMILES: CC.CCC(C)CC1COC1.CCCc1ccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)cc1C
• InChI: InChI=1S/C21H24N4O2S.C8H16O.C2H6/c1-4-5-15-6-7-16(10-14(15)2)18-13-28-21(23-18)24-19(26)11-22-20(27)17-8-9-25(3)12-17;1-3-7(2)4-8-5-9-6-8;1-2/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,27)(H,23,24,26);7-8H,3-6H2,1-2H3;1-2H3
• InChIKey: CDSQKNQGHIIDSL-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.80
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?

The IUPAC name of ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (CID 154669410) is ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide.

What is the SMILES notation for ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?

The canonical SMILES for ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide is CC.CCC(C)CC1COC1.CCCc1ccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)cc1C.

What is the InChIKey of ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?

The InChIKey is CDSQKNQGHIIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C8H16O.C2H6/c1-4-5-15-6-7-16(10-14(15)2)18-13-28-21(23-18)24-19(26)11-22-20(27)17-8-9-25(3)12-17;1-3-7(2)4-8-5-9-6-8;1-2/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,27)(H,23,24,26);7-8H,3-6H2,1-2H3;1-2H3.

What are the key properties of ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide?

ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide has a molecular weight of 554.80 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(2-methylbutyl)oxetane;1-methyl-N-[2-[[4-(3-methyl-4-propylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154669410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).