1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C32H38FN3O2S — CID 98372031

IUPAC1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H38FN3O2S/c1-22-21-35(17-18-36(22)31(38)23-8-10-25(11-9-23)32(2,3)4)29(37)13-16-34-15-12-28-27(14-19-39-28)30(34)24-6-5-7-26(33)20-24/h5-11,14,19-20,22,30H,12-13,15-18,21H2,1-4H3/t22-,30+/m1/s1
InChIKeyMUWRZPPTJKTLKH-RCRUUEGKSA-N
MW547.74 g/mol
LogP5.90
Rot. Bonds5

About 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 98372031) has the molecular formula C32H38FN3O2S and a molecular weight of 547.74 g/mol. Its IUPAC name is 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID98372031
Molecular FormulaC32H38FN3O2S
Molecular Weight547.74 g/mol
Exact Mass547.27
IUPAC Name1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H38FN3O2S/c1-22-21-35(17-18-36(22)31(38)23-8-10-25(11-9-23)32(2,3)4)29(37)13-16-34-15-12-28-27(14-19-39-28)30(34)24-6-5-7-26(33)20-24/h5-11,14,19-20,22,30H,12-13,15-18,21H2,1-4H3/t22-,30+/m1/s1
InChIKeyMUWRZPPTJKTLKH-RCRUUEGKSA-N
XLogP5.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Related Compounds

3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 46078601
1-[(3S)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129446816
1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008685
3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 46078591
(2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 98437734
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-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078578
N-[2,6-di(propan-2-yl)phenyl]-4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazine-1-carboxamide
CID 46078629
(2S)-4-[3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 99731928
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 129422938
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 98372031) is 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is MUWRZPPTJKTLKH-RCRUUEGKSA-N. The full InChI is InChI=1S/C32H38FN3O2S/c1-22-21-35(17-18-36(22)31(38)23-8-10-25(11-9-23)32(2,3)4)29(37)13-16-34-15-12-28-27(14-19-39-28)30(34)24-6-5-7-26(33)20-24/h5-11,14,19-20,22,30H,12-13,15-18,21H2,1-4H3/t22-,30+/m1/s1.
What are the key properties of 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 547.74 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 98372031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).