1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C27H30N4O2S — CID 3476295

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCOc1ccc(Cn2c(-c3csc(-c4ccc(C)nc4)n3)cc(C(=O)NCC(C)C)c2C)cc1
InChIInChI=1S/C27H30N4O2S/c1-17(2)13-29-26(32)23-12-25(24-16-34-27(30-24)21-9-6-18(3)28-14-21)31(19(23)4)15-20-7-10-22(33-5)11-8-20/h6-12,14,16-17H,13,15H2,1-5H3,(H,29,32)
InChIKeyWXTLZSAPQLBNDE-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.73
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 3476295) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID3476295
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCOc1ccc(Cn2c(-c3csc(-c4ccc(C)nc4)n3)cc(C(=O)NCC(C)C)c2C)cc1
InChIInChI=1S/C27H30N4O2S/c1-17(2)13-29-26(32)23-12-25(24-16-34-27(30-24)21-9-6-18(3)28-14-21)31(19(23)4)15-20-7-10-22(33-5)11-8-20/h6-12,14,16-17H,13,15H2,1-5H3,(H,29,32)
InChIKeyWXTLZSAPQLBNDE-UHFFFAOYSA-N
XLogP5.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 3476295) is 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is COc1ccc(Cn2c(-c3csc(-c4ccc(C)nc4)n3)cc(C(=O)NCC(C)C)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is WXTLZSAPQLBNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-17(2)13-29-26(32)23-12-25(24-16-34-27(30-24)21-9-6-18(3)28-14-21)31(19(23)4)15-20-7-10-22(33-5)11-8-20/h6-12,14,16-17H,13,15H2,1-5H3,(H,29,32).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-N-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 3476295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).