1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C31H43N5O3S — CID 154667703

About 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 154667703) has the molecular formula C31H43N5O3S and a molecular weight of 565.78 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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
• PubChem CID: 154667703
• Molecular Formula: C31H43N5O3S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.31
• IUPAC Name: 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
• SMILES: CC1CC2OCC(C)C2CC1C.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
• InChI: InChI=1S/C20H23N5O2S.C11H20O/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;1-7-4-10-9(3)6-12-11(10)5-8(7)2/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);7-11H,4-6H2,1-3H3
• InChIKey: SMALWFAPXOMCBQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?

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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 154667703) is 1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?

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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is CC1CC2OCC(C)C2CC1C.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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?

The InChIKey is SMALWFAPXOMCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C11H20O/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;1-7-4-10-9(3)6-12-11(10)5-8(7)2/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);7-11H,4-6H2,1-3H3.

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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?

1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 565.78 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 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;3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 154667703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).