1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane

C31H50N6O2S — CID 154668543

About 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane

1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane (PubChem CID 154668543) has the molecular formula C31H50N6O2S and a molecular weight of 570.85 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane
• PubChem CID: 154668543
• Molecular Formula: C31H50N6O2S
• Molecular Weight: 570.85 g/mol
• Exact Mass: 570.37
• IUPAC Name: 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane
• SMILES: CCCCCC(C)CC.CNC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
• InChI: InChI=1S/C20H23N5O2S.C9H20.C2H7N/c1-13-6-5-7-15(22-13)16-12-28-19(23-16)24-17(26)10-21-18(27)14-8-9-25(11-14)20(2,3)4;1-4-6-7-8-9(3)5-2;1-3-2/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);9H,4-8H2,1-3H3;3H,1-2H3
• InChIKey: JTFCVMSTVPOVNC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane?

The IUPAC name of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane (CID 154668543) is 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane.

What is the SMILES notation for 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane?

The canonical SMILES for 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane is CCCCCC(C)CC.CNC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1.

What is the InChIKey of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane?

The InChIKey is JTFCVMSTVPOVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C9H20.C2H7N/c1-13-6-5-7-15(22-13)16-12-28-19(23-16)24-17(26)10-21-18(27)14-8-9-25(11-14)20(2,3)4;1-4-6-7-8-9(3)5-2;1-3-2/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);9H,4-8H2,1-3H3;3H,1-2H3.

What are the key properties of 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane?

1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane has a molecular weight of 570.85 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;N-methylmethanamine;3-methyloctane is sourced from PubChem (CID 154668543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).