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

C30H33N3O2S — CID 129423420

IUPAC1-[(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
SMILESC[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C30H33N3O2S/c1-21-19-31(15-16-33(21)30(35)26-18-25(26)22-8-4-2-5-9-22)28(34)20-32-14-12-27-24(13-17-36-27)29(32)23-10-6-3-7-11-23/h2-11,13,17,21,25-26,29H,12,14-16,18-20H2,1H3/t21-,25+,26-,29-/m1/s1
InChIKeyYDPVSVGGKWZDAA-BNZHZJDSSA-N
MW499.68 g/mol
LogP4.56
Rot. Bonds5

About 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

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 (PubChem CID 129423420) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID129423420
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC Name1-[(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
SMILESC[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C30H33N3O2S/c1-21-19-31(15-16-33(21)30(35)26-18-25(26)22-8-4-2-5-9-22)28(34)20-32-14-12-27-24(13-17-36-27)29(32)23-10-6-3-7-11-23/h2-11,13,17,21,25-26,29H,12,14-16,18-20H2,1H3/t21-,25+,26-,29-/m1/s1
InChIKeyYDPVSVGGKWZDAA-BNZHZJDSSA-N
XLogP4.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 129446790
3-cyclopentyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 24719134
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
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
2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 46078177
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-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 42876109
N-(3-chlorophenyl)-2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazine-1-carboxamide
CID 46078252
1-(3-methyl-4-propanoylpiperazin-1-yl)-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876165
1-[4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YDPVSVGGKWZDAA-BNZHZJDSSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-21-19-31(15-16-33(21)30(35)26-18-25(26)22-8-4-2-5-9-22)28(34)20-32-14-12-27-24(13-17-36-27)29(32)23-10-6-3-7-11-23/h2-11,13,17,21,25-26,29H,12,14-16,18-20H2,1H3/t21-,25+,26-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.68 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129423420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).