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

C31H47N5O3S — CID 154669290

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

2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (PubChem CID 154669290) has the molecular formula C31H47N5O3S and a molecular weight of 569.82 g/mol. Its IUPAC name is 2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
• PubChem CID: 154669290
• Molecular Formula: C31H47N5O3S
• Molecular Weight: 569.82 g/mol
• Exact Mass: 569.34
• IUPAC Name: 2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
• SMILES: CCC(C)CC(C)OC(C)CC.Cc1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
• InChI: InChI=1S/C20H23N5O2S.C11H24O/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;1-6-9(3)8-11(5)12-10(4)7-2/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);9-11H,6-8H2,1-5H3
• InChIKey: SYCGFYHUZUGCRE-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.82
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (CID 154669290) is 2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide.

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

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

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

The InChIKey is SYCGFYHUZUGCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C11H24O/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;1-6-9(3)8-11(5)12-10(4)7-2/h5-9,11-12H,10H2,1-4H3,(H,21,27)(H,23,24,26);9-11H,6-8H2,1-5H3.

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

2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide has a molecular weight of 569.82 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-4-methylhexane;1-tert-butyl-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154669290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).