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

C19H28N3OS+ — CID 8930112

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@@H](C)C[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1
InChIInChI=1S/C19H27N3OS/c1-13-9-14(2)12-22(11-13)8-7-18(23)21-19-16(10-20)15-5-3-4-6-17(15)24-19/h13-14H,3-9,11-12H2,1-2H3,(H,21,23)/p+1/t13-,14-/m1/s1
InChIKeyPBXVJTVTNKPBEI-ZIAGYGMSSA-O
MW346.52 g/mol
LogP2.39
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (PubChem CID 8930112) has the molecular formula C19H28N3OS+ and a molecular weight of 346.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
PubChem CID8930112
Molecular FormulaC19H28N3OS+
Molecular Weight346.52 g/mol
Exact Mass346.19
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@@H](C)C[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1
InChIInChI=1S/C19H27N3OS/c1-13-9-14(2)12-22(11-13)8-7-18(23)21-19-16(10-20)15-5-3-4-6-17(15)24-19/h13-14H,3-9,11-12H2,1-2H3,(H,21,23)/p+1/t13-,14-/m1/s1
InChIKeyPBXVJTVTNKPBEI-ZIAGYGMSSA-O
XLogP2.39
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
trans-(1R,2R)-N-[3-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 96543615
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
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)hexanamide
CID 4134135
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7789028
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 27067386
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 51431521
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The IUPAC name of 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) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is C[C@@H]1C[C@@H](C)C[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The InChIKey is PBXVJTVTNKPBEI-ZIAGYGMSSA-O. The full InChI is InChI=1S/C19H27N3OS/c1-13-9-14(2)12-22(11-13)8-7-18(23)21-19-16(10-20)15-5-3-4-6-17(15)24-19/h13-14H,3-9,11-12H2,1-2H3,(H,21,23)/p+1/t13-,14-/m1/s1.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide has a molecular weight of 346.52 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8930112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).