[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C20H25N3OS — CID 9226422

IUPAC[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CCc2sc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2C1
InChIInChI=1S/C20H25N3OS/c1-15-2-3-18-17(12-15)13-19(25-18)20(24)23-10-8-22(9-11-23)14-16-4-6-21-7-5-16/h4-7,13,15H,2-3,8-12,14H2,1H3/t15-/m1/s1
InChIKeyXKPWXRNKYQDXAH-OAHLLOKOSA-N
MW355.51 g/mol
LogP3.23
Rot. Bonds3

About [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 9226422) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID9226422
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESC[C@@H]1CCc2sc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2C1
InChIInChI=1S/C20H25N3OS/c1-15-2-3-18-17(12-15)13-19(25-18)20(24)23-10-8-22(9-11-23)14-16-4-6-21-7-5-16/h4-7,13,15H,2-3,8-12,14H2,1H3/t15-/m1/s1
InChIKeyXKPWXRNKYQDXAH-OAHLLOKOSA-N
XLogP3.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181332
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55372010
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 72931187
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 46511883
7-[[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656405
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 9226422) is [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is C[C@@H]1CCc2sc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2C1.
What is the InChIKey of [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XKPWXRNKYQDXAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-15-2-3-18-17(12-15)13-19(25-18)20(24)23-10-8-22(9-11-23)14-16-4-6-21-7-5-16/h4-7,13,15H,2-3,8-12,14H2,1H3/t15-/m1/s1.
What are the key properties of [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 355.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9226422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).