methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate

C19H25N3O3S — CID 8742614

IUPACmethyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1
InChIInChI=1S/C19H25N3O3S/c1-12-3-4-14-15(10-20)18(26-16(14)9-12)21-17(23)11-22-7-5-13(6-8-22)19(24)25-2/h12-13H,3-9,11H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyCOECYTOCSMOHHG-LBPRGKRZSA-N
MW375.49 g/mol
LogP2.57
Rot. Bonds4

About methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8742614) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8742614
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Namemethyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1
InChIInChI=1S/C19H25N3O3S/c1-12-3-4-14-15(10-20)18(26-16(14)9-12)21-17(23)11-22-7-5-13(6-8-22)19(24)25-2/h12-13H,3-9,11H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyCOECYTOCSMOHHG-LBPRGKRZSA-N
XLogP2.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 7986433
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-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78831082
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
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
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
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
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of 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) is methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1.
What is the InChIKey of methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is COECYTOCSMOHHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-3-4-14-15(10-20)18(26-16(14)9-12)21-17(23)11-22-7-5-13(6-8-22)19(24)25-2/h12-13H,3-9,11H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8742614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).