N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide

C27H29N5O5S2 — CID 155026406

About N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide (PubChem CID 155026406) has the molecular formula C27H29N5O5S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide
• PubChem CID: 155026406
• Molecular Formula: C27H29N5O5S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide
• SMILES: Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cc(CO)n(S(=O)(=O)C(C)C)c4)n3)c2)cc(C)n1
• InChI: InChI=1S/C27H29N5O5S2/c1-16(2)39(36,37)32-13-22(11-23(32)14-33)26(35)28-12-25(34)31-27-30-24(15-38-27)20-7-5-6-19(10-20)21-8-17(3)29-18(4)9-21/h5-11,13,15-16,33H,12,14H2,1-4H3,(H,28,35)(H,30,31,34)
• InChIKey: DIYOXORCWLKBMA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide (CID 155026406) is N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-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]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide is Cc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4cc(CO)n(S(=O)(=O)C(C)C)c4)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]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

The InChIKey is DIYOXORCWLKBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S2/c1-16(2)39(36,37)32-13-22(11-23(32)14-33)26(35)28-12-25(34)31-27-30-24(15-38-27)20-7-5-6-19(10-20)21-8-17(3)29-18(4)9-21/h5-11,13,15-16,33H,12,14H2,1-4H3,(H,28,35)(H,30,31,34).

What are the key properties of N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide?

N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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]-5-(hydroxymethyl)-1-propan-2-ylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 155026406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).