N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide

C30H29N5O4S2 — CID 167017546

About N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide

N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide (PubChem CID 167017546) has the molecular formula C30H29N5O4S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide
• PubChem CID: 167017546
• Molecular Formula: C30H29N5O4S2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide
• SMILES: Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cn(S(=O)(=O)C(C)C)c5ccccc45)n3)c2)cc(C)n1
• InChI: InChI=1S/C30H29N5O4S2/c1-18(2)41(38,39)35-16-25(24-10-5-6-11-27(24)35)29(37)31-15-28(36)34-30-33-26(17-40-30)22-9-7-8-21(14-22)23-12-19(3)32-20(4)13-23/h5-14,16-18H,15H2,1-4H3,(H,31,37)(H,33,34,36)
• InChIKey: DAMYUHCZISWNNX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 123.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide (CID 167017546) is N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide is Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cn(S(=O)(=O)C(C)C)c5ccccc45)n3)c2)cc(C)n1.

What is the InChIKey of N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide?

The InChIKey is DAMYUHCZISWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S2/c1-18(2)41(38,39)35-16-25(24-10-5-6-11-27(24)35)29(37)31-15-28(36)34-30-33-26(17-40-30)22-9-7-8-21(14-22)23-12-19(3)32-20(4)13-23/h5-14,16-18H,15H2,1-4H3,(H,31,37)(H,33,34,36).

What are the key properties of N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide?

N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide has a molecular weight of 587.73 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-propan-2-ylsulfonylindole-3-carboxamide is sourced from PubChem (CID 167017546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).