N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C24H27ClN4OS — CID 121472182

IUPACN-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NC3C4CC5CC(C4)CC3C5)c(-c3cnn(C)c3)c2c(C)c1Cl
InChIInChI=1S/C24H27ClN4OS/c1-11-18-19(17-9-26-29(3)10-17)22(31-24(18)27-12(2)20(11)25)23(30)28-21-15-5-13-4-14(7-15)8-16(21)6-13/h9-10,13-16,21H,4-8H2,1-3H3,(H,28,30)
InChIKeyIITOYJOSFZPNBB-UHFFFAOYSA-N
MW455.03 g/mol
LogP5.52
Rot. Bonds3

About N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 121472182) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID121472182
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC NameN-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NC3C4CC5CC(C4)CC3C5)c(-c3cnn(C)c3)c2c(C)c1Cl
InChIInChI=1S/C24H27ClN4OS/c1-11-18-19(17-9-26-29(3)10-17)22(31-24(18)27-12(2)20(11)25)23(30)28-21-15-5-13-4-14(7-15)8-16(21)6-13/h9-10,13-16,21H,4-8H2,1-3H3,(H,28,30)
InChIKeyIITOYJOSFZPNBB-UHFFFAOYSA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.03
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 121479821
N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;5-chloro-N-cyclobutyl-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;5-chloro-N-cyclopentyl-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;5-chloro-N-cyclopropyl-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;5-chloro-4,6-dimethyl-N-(1-methylidene-1-oxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide;5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)-N-(oxan-3-yl)thieno[2,3-b]pyridine-2-carboxamide;5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 157162589
N-(2-adamantyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19513013
methane;N-[2-(4-methoxyphenyl)cyclopropyl]-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 161022486
4,6-dimethyl-3-(1-methylpyrazol-4-yl)-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 123338732
3-amino-5-chloro-N-cyclopropyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 53382542
5-chloro-N-cyclobutyl-3,4,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 121479860
5-chloro-N-cyclobutyl-4,6-dimethyl-3-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 121479876
3-bromo-5-chloro-4,6-dimethyl-N-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 121479811
N-(2-adamantyl)-4-methylthiadiazole-5-carboxamide
CID 3876536
methyl 4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylate
CID 78916354
1-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]ethanone
CID 61059598

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 121472182) is N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NC3C4CC5CC(C4)CC3C5)c(-c3cnn(C)c3)c2c(C)c1Cl.
What is the InChIKey of N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is IITOYJOSFZPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-11-18-19(17-9-26-29(3)10-17)22(31-24(18)27-12(2)20(11)25)23(30)28-21-15-5-13-4-14(7-15)8-16(21)6-13/h9-10,13-16,21H,4-8H2,1-3H3,(H,28,30).
What are the key properties of N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?
N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 455.03 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-chloro-4,6-dimethyl-3-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 121472182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).