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

C31H45N5O4S — CID 154667609

About 2-butan-2-yloxy-4-methylhexane;1-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (PubChem CID 154667609) has the molecular formula C31H45N5O4S and a molecular weight of 583.80 g/mol. Its IUPAC name is 2-butan-2-yloxy-4-methylhexane;1-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
• PubChem CID: 154667609
• Molecular Formula: C31H45N5O4S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.32
• IUPAC Name: 2-butan-2-yloxy-4-methylhexane;1-(3-methyloxetan-3-yl)-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(C4(C)COC4)c3)n2)n1
• InChI: InChI=1S/C20H21N5O3S.C11H24O/c1-13-4-3-5-15(22-13)16-10-29-19(23-16)24-17(26)8-21-18(27)14-6-7-25(9-14)20(2)11-28-12-20;1-6-9(3)8-11(5)12-10(4)7-2/h3-7,9-10H,8,11-12H2,1-2H3,(H,21,27)(H,23,24,26);9-11H,6-8H2,1-5H3
• InChIKey: ILKIFMQTZBRADA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-4-methylhexane;1-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide (CID 154667609) is 2-butan-2-yloxy-4-methylhexane;1-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-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(C4(C)COC4)c3)n2)n1.

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

The InChIKey is ILKIFMQTZBRADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S.C11H24O/c1-13-4-3-5-15(22-13)16-10-29-19(23-16)24-17(26)8-21-18(27)14-6-7-25(9-14)20(2)11-28-12-20;1-6-9(3)8-11(5)12-10(4)7-2/h3-7,9-10H,8,11-12H2,1-2H3,(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-(3-methyloxetan-3-yl)-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-(3-methyloxetan-3-yl)-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide has a molecular weight of 583.80 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-4-methylhexane;1-(3-methyloxetan-3-yl)-N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154667609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).