N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide

C21H28N4O3S — CID 27525282

IUPACN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1
InChIInChI=1S/C21H28N4O3S/c1-14-4-5-15-16(12-22)20(29-18(15)11-14)23-19(26)13-24-6-8-25(9-7-24)21(27)17-3-2-10-28-17/h14,17H,2-11,13H2,1H3,(H,23,26)/t14-,17+/m0/s1
InChIKeyOXEBWASXVGDIDB-WMLDXEAASA-N
MW416.55 g/mol
LogP2.01
Rot. Bonds4

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide (PubChem CID 27525282) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
PubChem CID27525282
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1
InChIInChI=1S/C21H28N4O3S/c1-14-4-5-15-16(12-22)20(29-18(15)11-14)23-19(26)13-24-6-8-25(9-7-24)21(27)17-3-2-10-28-17/h14,17H,2-11,13H2,1H3,(H,23,26)/t14-,17+/m0/s1
InChIKeyOXEBWASXVGDIDB-WMLDXEAASA-N
XLogP2.01
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

methyl 6-methyl-2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22197231
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanamide
CID 24589097
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 86911173
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
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)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
CID 78830220
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)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24615922
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6363865
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
2-[[2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9209065

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide (CID 27525282) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is OXEBWASXVGDIDB-WMLDXEAASA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14-4-5-15-16(12-22)20(29-18(15)11-14)23-19(26)13-24-6-8-25(9-7-24)21(27)17-3-2-10-28-17/h14,17H,2-11,13H2,1H3,(H,23,26)/t14-,17+/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide?
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 27525282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).