N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C26H34N4O3S2 — CID 3471088

IUPACN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C1
InChIInChI=1S/C26H34N4O3S2/c1-16-11-17(2)15-30(14-16)35(32,33)19-9-7-18(8-10-19)23(31)28-24-21(13-27)20-12-25(3,4)29-26(5,6)22(20)34-24/h7-10,16-17,29H,11-12,14-15H2,1-6H3,(H,28,31)
InChIKeyMSSJOEQANRHKNQ-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.70
Rot. Bonds4

About N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3471088) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID3471088
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC NameN-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C1
InChIInChI=1S/C26H34N4O3S2/c1-16-11-17(2)15-30(14-16)35(32,33)19-9-7-18(8-10-19)23(31)28-24-21(13-27)20-12-25(3,4)29-26(5,6)22(20)34-24/h7-10,16-17,29H,11-12,14-15H2,1-6H3,(H,28,31)
InChIKeyMSSJOEQANRHKNQ-UHFFFAOYSA-N
XLogP4.70
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 4134387
N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7164210
4-butoxy-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
CID 5100749
N-(4-cyanophenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18266563
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 23986794
2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide
CID 4693271
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 23941284
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
N-[(1S)-1-cyclopropylethyl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9478716
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 3471088) is N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C1.
What is the InChIKey of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is MSSJOEQANRHKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-16-11-17(2)15-30(14-16)35(32,33)19-9-7-18(8-10-19)23(31)28-24-21(13-27)20-12-25(3,4)29-26(5,6)22(20)34-24/h7-10,16-17,29H,11-12,14-15H2,1-6H3,(H,28,31).
What are the key properties of N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 514.72 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3471088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).