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

C27H37N3O2S — CID 93008543

IUPAC2,2-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
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C27H37N3O2S/c1-19-9-6-7-10-21(19)24-22-12-18-33-23(22)11-15-30(24)20(2)25(31)28-13-8-14-29(17-16-28)26(32)27(3,4)5/h6-7,9-10,12,18,20,24H,8,11,13-17H2,1-5H3/t20-,24+/m0/s1
InChIKeyFWOQIYZXXHKJHC-GBXCKJPGSA-N
MW467.68 g/mol
LogP4.50
Rot. Bonds3

About 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

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 (PubChem CID 93008543) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID93008543
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name2,2-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
SMILESCc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C27H37N3O2S/c1-19-9-6-7-10-21(19)24-22-12-18-33-23(22)11-15-30(24)20(2)25(31)28-13-8-14-29(17-16-28)26(32)27(3,4)5/h6-7,9-10,12,18,20,24H,8,11,13-17H2,1-5H3/t20-,24+/m0/s1
InChIKeyFWOQIYZXXHKJHC-GBXCKJPGSA-N
XLogP4.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is FWOQIYZXXHKJHC-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-19-9-6-7-10-21(19)24-22-12-18-33-23(22)11-15-30(24)20(2)25(31)28-13-8-14-29(17-16-28)26(32)27(3,4)5/h6-7,9-10,12,18,20,24H,8,11,13-17H2,1-5H3/t20-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 467.68 g/mol, XLogP of 4.50, 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-[(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 is sourced from PubChem (CID 93008543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).