2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

C23H26N6O3S — CID 23661566

IUPAC2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3c21
InChIInChI=1S/C23H26N6O3S/c1-12-10-24-22(32)19-18(12)15-9-13(3-4-16(15)26-19)20(30)28-23-27-17(11-33-23)21(31)25-14-5-7-29(2)8-6-14/h3-4,9,11-12,14,26H,5-8,10H2,1-2H3,(H,24,32)(H,25,31)(H,27,28,30)
InChIKeyHPMBJLMHMXBQEW-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.55
Rot. Bonds4

About 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide

2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 23661566) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID23661566
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3c21
InChIInChI=1S/C23H26N6O3S/c1-12-10-24-22(32)19-18(12)15-9-13(3-4-16(15)26-19)20(30)28-23-27-17(11-33-23)21(31)25-14-5-7-29(2)8-6-14/h3-4,9,11-12,14,26H,5-8,10H2,1-2H3,(H,24,32)(H,25,31)(H,27,28,30)
InChIKeyHPMBJLMHMXBQEW-UHFFFAOYSA-N
XLogP2.55
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide (CID 23661566) is 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3c21.
What is the InChIKey of 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HPMBJLMHMXBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-12-10-24-22(32)19-18(12)15-9-13(3-4-16(15)26-19)20(30)28-23-27-17(11-33-23)21(31)25-14-5-7-29(2)8-6-14/h3-4,9,11-12,14,26H,5-8,10H2,1-2H3,(H,24,32)(H,25,31)(H,27,28,30).
What are the key properties of 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide?
2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23661566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).