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

C25H32N4O3S2 — CID 3561049

IUPAC4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1
InChIInChI=1S/C25H32N4O3S2/c1-24(2)15-19-20(16-26)23(33-21(19)25(3,4)28-24)27-22(30)17-9-11-18(12-10-17)34(31,32)29-13-7-5-6-8-14-29/h9-12,28H,5-8,13-15H2,1-4H3,(H,27,30)
InChIKeyDIHGTRNGAMHACC-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.60
Rot. Bonds4

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

4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide (PubChem CID 3561049) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
PubChem CID3561049
Molecular FormulaC25H32N4O3S2
Molecular Weight500.69 g/mol
Exact Mass500.19
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1
InChIInChI=1S/C25H32N4O3S2/c1-24(2)15-19-20(16-26)23(33-21(19)25(3,4)28-24)27-22(30)17-9-11-18(12-10-17)34(31,32)29-13-7-5-6-8-14-29/h9-12,28H,5-8,13-15H2,1-4H3,(H,27,30)
InChIKeyDIHGTRNGAMHACC-UHFFFAOYSA-N
XLogP4.60
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide (CID 3561049) is 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide is CC1(C)Cc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C#N)C(C)(C)N1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
The InChIKey is DIHGTRNGAMHACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-24(2)15-19-20(16-26)23(33-21(19)25(3,4)28-24)27-22(30)17-9-11-18(12-10-17)34(31,32)29-13-7-5-6-8-14-29/h9-12,28H,5-8,13-15H2,1-4H3,(H,27,30).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide has a molecular weight of 500.69 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 3561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).