4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide

C15H31N3OS — CID 107454311

IUPAC4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H31N3OS/c1-5-17(6-2)14(19)11-13(12-16)18-8-7-15(3,4)20-10-9-18/h13H,5-12,16H2,1-4H3
InChIKeySMNQKQFCYJVENA-UHFFFAOYSA-N
MW301.50 g/mol
LogP1.79
Rot. Bonds6

About 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide (PubChem CID 107454311) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide.

Molecular Properties

Compound Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
PubChem CID107454311
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
SMILESCCN(CC)C(=O)CC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H31N3OS/c1-5-17(6-2)14(19)11-13(12-16)18-8-7-15(3,4)20-10-9-18/h13H,5-12,16H2,1-4H3
InChIKeySMNQKQFCYJVENA-UHFFFAOYSA-N
XLogP1.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide?
The IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide (CID 107454311) is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide.
What is the SMILES notation for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide?
The canonical SMILES for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide is CCN(CC)C(=O)CC(CN)N1CCSC(C)(C)CC1.
What is the InChIKey of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide?
The InChIKey is SMNQKQFCYJVENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-5-17(6-2)14(19)11-13(12-16)18-8-7-15(3,4)20-10-9-18/h13H,5-12,16H2,1-4H3.
What are the key properties of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide?
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide has a molecular weight of 301.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide is sourced from PubChem (CID 107454311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).