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

C27H37N3O2S — CID 93003661

IUPAC3,3-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
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C27H37N3O2S/c1-20-8-5-6-9-21(20)26-22-11-17-33-23(22)10-14-30(26)19-25(32)29-13-7-12-28(15-16-29)24(31)18-27(2,3)4/h5-6,8-9,11,17,26H,7,10,12-16,18-19H2,1-4H3/t26-/m0/s1
InChIKeyLYZZGZZNGOVWMO-SANMLTNESA-N
MW467.68 g/mol
LogP4.50
Rot. Bonds4

About 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

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 (PubChem CID 93003661) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID93003661
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name3,3-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
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C27H37N3O2S/c1-20-8-5-6-9-21(20)26-22-11-17-33-23(22)10-14-30(26)19-25(32)29-13-7-12-28(15-16-29)24(31)18-27(2,3)4/h5-6,8-9,11,17,26H,7,10,12-16,18-19H2,1-4H3/t26-/m0/s1
InChIKeyLYZZGZZNGOVWMO-SANMLTNESA-N
XLogP4.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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-[(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
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
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98169578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is LYZZGZZNGOVWMO-SANMLTNESA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-20-8-5-6-9-21(20)26-22-11-17-33-23(22)10-14-30(26)19-25(32)29-13-7-12-28(15-16-29)24(31)18-27(2,3)4/h5-6,8-9,11,17,26H,7,10,12-16,18-19H2,1-4H3/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 467.68 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93003661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).