3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C25H31ClN4O2S — CID 90645301

IUPAC3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)NCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIInChI=1S/C25H31ClN4O2S/c1-16-15-17(2)29-24-20(16)21(27)22(33-24)23(31)28-11-3-4-12-30-13-9-25(32,10-14-30)18-5-7-19(26)8-6-18/h5-8,15,32H,3-4,9-14,27H2,1-2H3,(H,28,31)
InChIKeyMWEMZAUJQVTCGX-UHFFFAOYSA-N
MW487.07 g/mol
LogP4.64
Rot. Bonds7

About 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 90645301) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID90645301
Molecular FormulaC25H31ClN4O2S
Molecular Weight487.07 g/mol
Exact Mass486.19
IUPAC Name3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)NCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIInChI=1S/C25H31ClN4O2S/c1-16-15-17(2)29-24-20(16)21(27)22(33-24)23(31)28-11-3-4-12-30-13-9-25(32,10-14-30)18-5-7-19(26)8-6-18/h5-8,15,32H,3-4,9-14,27H2,1-2H3,(H,28,31)
InChIKeyMWEMZAUJQVTCGX-UHFFFAOYSA-N
XLogP4.64
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.07
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4,6-dimethyl-N-(2-morpholin-4-ylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23997925
3-amino-N-(2-hydroxyethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 14510410
3-amino-4,6-dimethyl-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 707443
3-amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
3-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 155566919
3-amino-4,6-dimethyl-N-[2-(5-methylfuran-2-yl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 177433907
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 46965126
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 23943369
3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridine-2-carbohydrazide
CID 10640367
3-amino-N-(3,4-dichlorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 1144500
3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;hydrochloride
CID 43810775

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 90645301) is 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(N)c(C(=O)NCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1.
What is the InChIKey of 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MWEMZAUJQVTCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c1-16-15-17(2)29-24-20(16)21(27)22(33-24)23(31)28-11-3-4-12-30-13-9-25(32,10-14-30)18-5-7-19(26)8-6-18/h5-8,15,32H,3-4,9-14,27H2,1-2H3,(H,28,31).
What are the key properties of 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 487.07 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 90645301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).