N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

C21H25N4O3S+ — CID 8932644

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
SMILESN#Cc1c(NC(=O)CC[NH+]2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIInChI=1S/C21H24N4O3S/c22-14-16-15-4-1-2-6-18(15)29-20(16)23-19(26)7-8-24-9-11-25(12-10-24)21(27)17-5-3-13-28-17/h3,5,13H,1-2,4,6-12H2,(H,23,26)/p+1
InChIKeyAPPWZLFKJNMFKJ-UHFFFAOYSA-O
MW413.52 g/mol
LogP1.46
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8932644) has the molecular formula C21H25N4O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8932644
Molecular FormulaC21H25N4O3S+
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
SMILESN#Cc1c(NC(=O)CC[NH+]2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIInChI=1S/C21H24N4O3S/c22-14-16-15-4-1-2-6-18(15)29-20(16)23-19(26)7-8-24-9-11-25(12-10-24)21(27)17-5-3-13-28-17/h3,5,13H,1-2,4,6-12H2,(H,23,26)/p+1
InChIKeyAPPWZLFKJNMFKJ-UHFFFAOYSA-O
XLogP1.46
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
CID 24589152
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
4-fluoro-N-[3-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 6958432
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755856
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755854
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2441320

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of 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) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide is N#Cc1c(NC(=O)CC[NH+]2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is APPWZLFKJNMFKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3S/c22-14-16-15-4-1-2-6-18(15)29-20(16)23-19(26)7-8-24-9-11-25(12-10-24)21(27)17-5-3-13-28-17/h3,5,13H,1-2,4,6-12H2,(H,23,26)/p+1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 413.52 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8932644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).