N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide

C20H30N4O3S2 — CID 56525925

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide
SMILESCC1CCc2c(sc(NC(=O)CCN3CCC(N(C)S(C)(=O)=O)CC3)c2C#N)C1
InChIInChI=1S/C20H30N4O3S2/c1-14-4-5-16-17(13-21)20(28-18(16)12-14)22-19(25)8-11-24-9-6-15(7-10-24)23(2)29(3,26)27/h14-15H,4-12H2,1-3H3,(H,22,25)
InChIKeyAXEYUBRVAXDFQF-UHFFFAOYSA-N
MW438.62 g/mol
LogP2.43
Rot. Bonds6

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide (PubChem CID 56525925) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide
PubChem CID56525925
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide
SMILESCC1CCc2c(sc(NC(=O)CCN3CCC(N(C)S(C)(=O)=O)CC3)c2C#N)C1
InChIInChI=1S/C20H30N4O3S2/c1-14-4-5-16-17(13-21)20(28-18(16)12-14)22-19(25)8-11-24-9-6-15(7-10-24)23(2)29(3,26)27/h14-15H,4-12H2,1-3H3,(H,22,25)
InChIKeyAXEYUBRVAXDFQF-UHFFFAOYSA-N
XLogP2.43
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide
CID 110882819
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
CID 78830220
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78831082
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 55846271
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 78849076
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 51653507
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
1-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 56525660
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742614
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide (CID 56525925) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide is CC1CCc2c(sc(NC(=O)CCN3CCC(N(C)S(C)(=O)=O)CC3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide?
The InChIKey is AXEYUBRVAXDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-14-4-5-16-17(13-21)20(28-18(16)12-14)22-19(25)8-11-24-9-6-15(7-10-24)23(2)29(3,26)27/h14-15H,4-12H2,1-3H3,(H,22,25).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide has a molecular weight of 438.62 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide is sourced from PubChem (CID 56525925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).