N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide

C19H30N4OS+2 — CID 3447666

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
SMILESCC[NH+]1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
InChIInChI=1S/C19H28N4OS/c1-2-22-10-12-23(13-11-22)9-8-18(24)21-19-16(14-20)15-6-4-3-5-7-17(15)25-19/h2-13H2,1H3,(H,21,24)/p+2
InChIKeyZCSOYUYDEXNKRD-UHFFFAOYSA-P
MW362.54 g/mol
LogP0.02
Rot. Bonds5

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide (PubChem CID 3447666) has the molecular formula C19H30N4OS+2 and a molecular weight of 362.54 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
PubChem CID3447666
Molecular FormulaC19H30N4OS+2
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
SMILESCC[NH+]1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
InChIInChI=1S/C19H28N4OS/c1-2-22-10-12-23(13-11-22)9-8-18(24)21-19-16(14-20)15-6-4-3-5-7-17(15)25-19/h2-13H2,1H3,(H,21,24)/p+2
InChIKeyZCSOYUYDEXNKRD-UHFFFAOYSA-P
XLogP0.02
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide with MolForge

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Related Compounds

ethyl 1-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-4-carboxylate
CID 8931170
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 8930112
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
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-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
ethyl (3S)-1-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 8532486
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8759252
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 8932644
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 51431521
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 27067386

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide (CID 3447666) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide is CC[NH+]1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
The InChIKey is ZCSOYUYDEXNKRD-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H28N4OS/c1-2-22-10-12-23(13-11-22)9-8-18(24)21-19-16(14-20)15-6-4-3-5-7-17(15)25-19/h2-13H2,1H3,(H,21,24)/p+2.
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide has a molecular weight of 362.54 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide is sourced from PubChem (CID 3447666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).