N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide

C23H24N4O2S2 — CID 3131765

IUPACN,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
SMILESN#Cc1c(NC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2
InChIInChI=1S/C23H24N4O2S2/c24-12-16-14-6-1-3-8-18(14)30-22(16)26-20(28)10-5-11-21(29)27-23-17(13-25)15-7-2-4-9-19(15)31-23/h1-11H2,(H,26,28)(H,27,29)
InChIKeySBVQYERBMBZJSJ-UHFFFAOYSA-N
MW452.61 g/mol
LogP5.06
Rot. Bonds6

About N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide (PubChem CID 3131765) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide.

Molecular Properties

Compound NameN,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
PubChem CID3131765
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
SMILESN#Cc1c(NC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2
InChIInChI=1S/C23H24N4O2S2/c24-12-16-14-6-1-3-8-18(14)30-22(16)26-20(28)10-5-11-21(29)27-23-17(13-25)15-7-2-4-9-19(15)31-23/h1-11H2,(H,26,28)(H,27,29)
InChIKeySBVQYERBMBZJSJ-UHFFFAOYSA-N
XLogP5.06
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dec-9-enamide
CID 3112655
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(prop-2-enylamino)acetamide
CID 78908505
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 51431521

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
The IUPAC name of N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide (CID 3131765) is N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide.
What is the SMILES notation for N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
The canonical SMILES for N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide is N#Cc1c(NC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2.
What is the InChIKey of N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
The InChIKey is SBVQYERBMBZJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c24-12-16-14-6-1-3-8-18(14)30-22(16)26-20(28)10-5-11-21(29)27-23-17(13-25)15-7-2-4-9-19(15)31-23/h1-11H2,(H,26,28)(H,27,29).
What are the key properties of N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide?
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide has a molecular weight of 452.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide is sourced from PubChem (CID 3131765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).