7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide

C13H24N2OS — CID 70235831

IUPAC7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide
SMILESCNC(=O)C1([C@@H](N)CC(C)C)C=CCCCS1
InChIInChI=1S/C13H24N2OS/c1-10(2)9-11(14)13(12(16)15-3)7-5-4-6-8-17-13/h5,7,10-11H,4,6,8-9,14H2,1-3H3,(H,15,16)/t11-,13?/m0/s1
InChIKeyOYVOQWRQMKFERJ-AMGKYWFPSA-N
MW256.41 g/mol
LogP1.93
Rot. Bonds4

About 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide

7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide (PubChem CID 70235831) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide.

Molecular Properties

Compound Name7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide
PubChem CID70235831
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide
SMILESCNC(=O)C1([C@@H](N)CC(C)C)C=CCCCS1
InChIInChI=1S/C13H24N2OS/c1-10(2)9-11(14)13(12(16)15-3)7-5-4-6-8-17-13/h5,7,10-11H,4,6,8-9,14H2,1-3H3,(H,15,16)/t11-,13?/m0/s1
InChIKeyOYVOQWRQMKFERJ-AMGKYWFPSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide?
The IUPAC name of 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide (CID 70235831) is 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide.
What is the SMILES notation for 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide?
The canonical SMILES for 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide is CNC(=O)C1([C@@H](N)CC(C)C)C=CCCCS1.
What is the InChIKey of 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide?
The InChIKey is OYVOQWRQMKFERJ-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-10(2)9-11(14)13(12(16)15-3)7-5-4-6-8-17-13/h5,7,10-11H,4,6,8-9,14H2,1-3H3,(H,15,16)/t11-,13?/m0/s1.
What are the key properties of 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide?
7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide has a molecular weight of 256.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-amino-3-methylbutyl]-N-methyl-3,4-dihydro-2H-thiepine-7-carboxamide is sourced from PubChem (CID 70235831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).