3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

C31H36N6O5S — CID 87594668

IUPAC3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
SMILESCc1csc(NC(=O)c2ccncc2NC(=O)c2ccc(N3CCCC3)cc2OC2CCN(OC(C)(C)C)C(=C=O)C2)n1
InChIInChI=1S/C31H36N6O5S/c1-20-19-43-30(33-20)35-28(39)24-9-11-32-17-26(24)34-29(40)25-8-7-21(36-12-5-6-13-36)16-27(25)41-23-10-14-37(22(15-23)18-38)42-31(2,3)4/h7-9,11,16-17,19,23H,5-6,10,12-15H2,1-4H3,(H,34,40)(H,33,35,39)
InChIKeyOHZQDAIIMUTTJF-UHFFFAOYSA-N
MW604.73 g/mol
LogP5.24
Rot. Bonds8

About 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide (PubChem CID 87594668) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
PubChem CID87594668
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC Name3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
SMILESCc1csc(NC(=O)c2ccncc2NC(=O)c2ccc(N3CCCC3)cc2OC2CCN(OC(C)(C)C)C(=C=O)C2)n1
InChIInChI=1S/C31H36N6O5S/c1-20-19-43-30(33-20)35-28(39)24-9-11-32-17-26(24)34-29(40)25-8-7-21(36-12-5-6-13-36)16-27(25)41-23-10-14-37(22(15-23)18-38)42-31(2,3)4/h7-9,11,16-17,19,23H,5-6,10,12-15H2,1-4H3,(H,34,40)(H,33,35,39)
InChIKeyOHZQDAIIMUTTJF-UHFFFAOYSA-N
XLogP5.24
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
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3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
CID 70333629
2-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoic acid
CID 143051060
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CID 68534920
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CID 68832270
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(propylamino)pyridine-4-carboxamide
CID 105069328
2-acetamido-N-(3-piperidin-1-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 72725546
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide?
The IUPAC name of 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide (CID 87594668) is 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide is Cc1csc(NC(=O)c2ccncc2NC(=O)c2ccc(N3CCCC3)cc2OC2CCN(OC(C)(C)C)C(=C=O)C2)n1.
What is the InChIKey of 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide?
The InChIKey is OHZQDAIIMUTTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-20-19-43-30(33-20)35-28(39)24-9-11-32-17-26(24)34-29(40)25-8-7-21(36-12-5-6-13-36)16-27(25)41-23-10-14-37(22(15-23)18-38)42-31(2,3)4/h7-9,11,16-17,19,23H,5-6,10,12-15H2,1-4H3,(H,34,40)(H,33,35,39).
What are the key properties of 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide?
3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 87594668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).