1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C27H28N4O4S — CID 129423250

IUPAC1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28N4O4S/c1-19-17-28(14-15-30(19)27(33)21-7-9-22(10-8-21)31(34)35)25(32)18-29-13-11-24-23(12-16-36-24)26(29)20-5-3-2-4-6-20/h2-10,12,16,19,26H,11,13-15,17-18H2,1H3/t19-,26-/m1/s1
InChIKeyTZGZOTFAXFWNIP-NIYFSFCBSA-N
MW504.61 g/mol
LogP3.98
Rot. Bonds5

About 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 129423250) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID129423250
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28N4O4S/c1-19-17-28(14-15-30(19)27(33)21-7-9-22(10-8-21)31(34)35)25(32)18-29-13-11-24-23(12-16-36-24)26(29)20-5-3-2-4-6-20/h2-10,12,16,19,26H,11,13-15,17-18H2,1H3/t19-,26-/m1/s1
InChIKeyTZGZOTFAXFWNIP-NIYFSFCBSA-N
XLogP3.98
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078155
1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078359
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99728937
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-[(3S)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731395
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
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93007915
3,3-dimethyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]butan-1-one
CID 46078090
1-[(3R)-4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008196
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008150
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128
1-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 129423250) is 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is TZGZOTFAXFWNIP-NIYFSFCBSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-19-17-28(14-15-30(19)27(33)21-7-9-22(10-8-21)31(34)35)25(32)18-29-13-11-24-23(12-16-36-24)26(29)20-5-3-2-4-6-20/h2-10,12,16,19,26H,11,13-15,17-18H2,1H3/t19-,26-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 504.61 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 129423250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).