1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C26H29N3O3S — CID 93008101

IUPAC1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccco2)[C@H](C)C1
InChIInChI=1S/C26H29N3O3S/c1-18-6-3-4-7-20(18)25-21-10-15-33-23(21)9-11-28(25)17-24(30)27-12-13-29(19(2)16-27)26(31)22-8-5-14-32-22/h3-8,10,14-15,19,25H,9,11-13,16-17H2,1-2H3/t19-,25-/m1/s1
InChIKeyJKLTZGFDYXEDGE-KBMIEXCESA-N
MW463.60 g/mol
LogP3.97
Rot. Bonds4

About 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 93008101) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID93008101
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccco2)[C@H](C)C1
InChIInChI=1S/C26H29N3O3S/c1-18-6-3-4-7-20(18)25-21-10-15-33-23(21)9-11-28(25)17-24(30)27-12-13-29(19(2)16-27)26(31)22-8-5-14-32-22/h3-8,10,14-15,19,25H,9,11-13,16-17H2,1-2H3/t19-,25-/m1/s1
InChIKeyJKLTZGFDYXEDGE-KBMIEXCESA-N
XLogP3.97
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078200
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93008104
1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008126
1-[(3R)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008121
2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone
CID 93008130
1-[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129424443
1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008322
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078446
1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98637966
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074804
1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730973
1-[(3R)-3-methyl-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129423420

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 93008101) is 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccco2)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is JKLTZGFDYXEDGE-KBMIEXCESA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-18-6-3-4-7-20(18)25-21-10-15-33-23(21)9-11-28(25)17-24(30)27-12-13-29(19(2)16-27)26(31)22-8-5-14-32-22/h3-8,10,14-15,19,25H,9,11-13,16-17H2,1-2H3/t19-,25-/m1/s1.
What are the key properties of 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 463.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 93008101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).