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

C26H35N3O2S — CID 93003636

IUPAC2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C26H35N3O2S/c1-19-8-5-6-9-20(19)24-21-11-17-32-22(21)10-14-29(24)18-23(30)27-12-7-13-28(16-15-27)25(31)26(2,3)4/h5-6,8-9,11,17,24H,7,10,12-16,18H2,1-4H3/t24-/m1/s1
InChIKeyNMGLOCWAKWBJBV-XMMPIXPASA-N
MW453.65 g/mol
LogP4.11
Rot. Bonds3

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

2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 93003636) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID93003636
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Name2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C26H35N3O2S/c1-19-8-5-6-9-20(19)24-21-11-17-32-22(21)10-14-29(24)18-23(30)27-12-7-13-28(16-15-27)25(31)26(2,3)4/h5-6,8-9,11,17,24H,7,10,12-16,18H2,1-4H3/t24-/m1/s1
InChIKeyNMGLOCWAKWBJBV-XMMPIXPASA-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-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

3,3-dimethyl-1-[4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 93003661
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003650
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 98371873
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 42873406
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
3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 93008436
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
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003646
2,2-dimethyl-1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 93008543
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 93003628
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 98406736
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 98193724

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 93003636) is 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one is Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NMGLOCWAKWBJBV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-19-8-5-6-9-20(19)24-21-11-17-32-22(21)10-14-29(24)18-23(30)27-12-7-13-28(16-15-27)25(31)26(2,3)4/h5-6,8-9,11,17,24H,7,10,12-16,18H2,1-4H3/t24-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-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-[4-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 93003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).