2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one

C26H35N3O2S — CID 93008012

IUPAC2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@H](C)C2)cc1
InChIInChI=1S/C26H35N3O2S/c1-18-6-8-20(9-7-18)24-21-11-15-32-22(21)10-12-28(24)17-23(30)27-13-14-29(19(2)16-27)25(31)26(3,4)5/h6-9,11,15,19,24H,10,12-14,16-17H2,1-5H3/t19-,24-/m1/s1
InChIKeyNGHDRQPKISPZJB-NTKDMRAZSA-N
MW453.65 g/mol
LogP4.11
Rot. Bonds3

About 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one (PubChem CID 93008012) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
PubChem CID93008012
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Name2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@H](C)C2)cc1
InChIInChI=1S/C26H35N3O2S/c1-18-6-8-20(9-7-18)24-21-11-15-32-22(21)10-12-28(24)17-23(30)27-13-14-29(19(2)16-27)25(31)26(3,4)5/h6-9,11,15,19,24H,10,12-14,16-17H2,1-5H3/t19-,24-/m1/s1
InChIKeyNGHDRQPKISPZJB-NTKDMRAZSA-N
XLogP4.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

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
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-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 93008042
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-[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
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-[(2S)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 99731529
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93007973
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
ethyl 4-[[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazine-1-carbonyl]amino]benzoate
CID 42876128
1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93007948

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one (CID 93008012) is 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one is Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)C(C)(C)C)[C@H](C)C2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is NGHDRQPKISPZJB-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-18-6-8-20(9-7-18)24-21-11-15-32-22(21)10-12-28(24)17-23(30)27-13-14-29(19(2)16-27)25(31)26(3,4)5/h6-9,11,15,19,24H,10,12-14,16-17H2,1-5H3/t19-,24-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 453.65 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93008012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).