methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H32N4O4S — CID 55816591

IUPACmethyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCC(C(=O)Nc3cc(C)ccn3)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C25H32N4O4S/c1-15-4-5-18-19(12-15)34-24(22(18)25(32)33-3)28-21(30)14-29-10-7-17(8-11-29)23(31)27-20-13-16(2)6-9-26-20/h6,9,13,15,17H,4-5,7-8,10-12,14H2,1-3H3,(H,28,30)(H,26,27,31)
InChIKeyWFWGKJSTBPDIAO-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.65
Rot. Bonds6

About methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55816591) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55816591
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Namemethyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCC(C(=O)Nc3cc(C)ccn3)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C25H32N4O4S/c1-15-4-5-18-19(12-15)34-24(22(18)25(32)33-3)28-21(30)14-29-10-7-17(8-11-29)23(31)27-20-13-16(2)6-9-26-20/h6,9,13,15,17H,4-5,7-8,10-12,14H2,1-3H3,(H,28,30)(H,26,27,31)
InChIKeyWFWGKJSTBPDIAO-UHFFFAOYSA-N
XLogP3.65
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-6-methyl-2-[[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30638719
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
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
methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22199245
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25498519
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl 6-methyl-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195100
methyl (6S)-2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7919180
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 52530398

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55816591) is methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCC(C(=O)Nc3cc(C)ccn3)CC2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WFWGKJSTBPDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-15-4-5-18-19(12-15)34-24(22(18)25(32)33-3)28-21(30)14-29-10-7-17(8-11-29)23(31)27-20-13-16(2)6-9-26-20/h6,9,13,15,17H,4-5,7-8,10-12,14H2,1-3H3,(H,28,30)(H,26,27,31).
What are the key properties of methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55816591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).