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

C19H26N4OS — CID 72931187

IUPAC[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC1CCc2sc(C(=O)N3CCN(Cc4nccn4C)CC3)cc2C1
InChIInChI=1S/C19H26N4OS/c1-14-3-4-16-15(11-14)12-17(25-16)19(24)23-9-7-22(8-10-23)13-18-20-5-6-21(18)2/h5-6,12,14H,3-4,7-11,13H2,1-2H3
InChIKeyKDUSFEDBQQFVPV-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.56
Rot. Bonds3

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

[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 72931187) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID72931187
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC1CCc2sc(C(=O)N3CCN(Cc4nccn4C)CC3)cc2C1
InChIInChI=1S/C19H26N4OS/c1-14-3-4-16-15(11-14)12-17(25-16)19(24)23-9-7-22(8-10-23)13-18-20-5-6-21(18)2/h5-6,12,14H,3-4,7-11,13H2,1-2H3
InChIKeyKDUSFEDBQQFVPV-UHFFFAOYSA-N
XLogP2.56
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226422
(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-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181332
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
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55372010
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51078925
2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 46511883
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 72931187) is [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CC1CCc2sc(C(=O)N3CCN(Cc4nccn4C)CC3)cc2C1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is KDUSFEDBQQFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-3-4-16-15(11-14)12-17(25-16)19(24)23-9-7-22(8-10-23)13-18-20-5-6-21(18)2/h5-6,12,14H,3-4,7-11,13H2,1-2H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 358.51 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 72931187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).