1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile

C29H39N5O2S — CID 154669862

About 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile

1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile (PubChem CID 154669862) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile.

Molecular Properties

• Compound Name: 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile
• PubChem CID: 154669862
• Molecular Formula: C29H39N5O2S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile
• SMILES: CCCC(C#N)CCC(C)CC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)c1
• InChI: InChI=1S/C18H18N4O2S.C11H21N/c1-12-4-3-5-13(8-12)15-11-25-18(20-15)21-16(23)9-19-17(24)14-6-7-22(2)10-14;1-4-6-11(9-12)8-7-10(3)5-2/h3-8,10-11H,9H2,1-2H3,(H,19,24)(H,20,21,23);10-11H,4-8H2,1-3H3
• InChIKey: KBPPEVOAHHVSCI-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile?

The IUPAC name of 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile (CID 154669862) is 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile.

What is the SMILES notation for 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile?

The canonical SMILES for 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile is CCCC(C#N)CCC(C)CC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)c1.

What is the InChIKey of 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile?

The InChIKey is KBPPEVOAHHVSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.C11H21N/c1-12-4-3-5-13(8-12)15-11-25-18(20-15)21-16(23)9-19-17(24)14-6-7-22(2)10-14;1-4-6-11(9-12)8-7-10(3)5-2/h3-8,10-11H,9H2,1-2H3,(H,19,24)(H,20,21,23);10-11H,4-8H2,1-3H3.

What are the key properties of 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile?

1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile has a molecular weight of 521.73 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;5-methyl-2-propylheptanenitrile is sourced from PubChem (CID 154669862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).