(2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C22H26N4O3S — CID 170031703

About (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170031703) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 170031703
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)sc2C1O
• InChI: InChI=1S/C22H26N4O3S/c1-26-13-16-10-19(30-20(16)22(26)28)15-5-3-14(4-6-15)9-17(11-23)25-21(27)18-12-24-7-2-8-29-18/h3-6,10,17-18,22,24,28H,2,7-9,12-13H2,1H3,(H,25,27)/t17-,18-,22?/m0/s1
• InChIKey: UZSPICAXXCMZCX-KJMDXERQSA-N
• XLogP: 1.78
• TPSA: 97.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 170031703) is (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)sc2C1O.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is UZSPICAXXCMZCX-KJMDXERQSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-26-13-16-10-19(30-20(16)22(26)28)15-5-3-14(4-6-15)9-17(11-23)25-21(27)18-12-24-7-2-8-29-18/h3-6,10,17-18,22,24,28H,2,7-9,12-13H2,1H3,(H,25,27)/t17-,18-,22?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170031703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).