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

C12H25N3OS — CID 107454308

IUPAC4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
SMILESCNC(=O)CC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H25N3OS/c1-12(2)4-5-15(6-7-17-12)10(9-13)8-11(16)14-3/h10H,4-9,13H2,1-3H3,(H,14,16)
InChIKeyRVNDUENDPUMIKR-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.67
Rot. Bonds4

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

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide (PubChem CID 107454308) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide.

Molecular Properties

Compound Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
PubChem CID107454308
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
SMILESCNC(=O)CC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H25N3OS/c1-12(2)4-5-15(6-7-17-12)10(9-13)8-11(16)14-3/h10H,4-9,13H2,1-3H3,(H,14,16)
InChIKeyRVNDUENDPUMIKR-UHFFFAOYSA-N
XLogP0.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide
CID 107454007
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
CID 107454311
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128
4-amino-3-(3-methoxy-3-methylpiperidin-1-yl)-N-methylbutanamide
CID 107391498
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-ethylsulfanylbutan-1-amine
CID 107454162
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
4-amino-N-propyl-3-thiomorpholin-4-ylbutanamide
CID 66426330
4-amino-3-(4-tert-butylazepan-1-yl)-N-methylbutanamide
CID 66428208
4-amino-3-(3-azaspiro[5.5]undecan-3-yl)-N-propylbutanamide
CID 66428881
4-amino-N-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide
CID 66428194
4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide
CID 66431637

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide?
The IUPAC name of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide (CID 107454308) is 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide.
What is the SMILES notation for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide?
The canonical SMILES for 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide is CNC(=O)CC(CN)N1CCSC(C)(C)CC1.
What is the InChIKey of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide?
The InChIKey is RVNDUENDPUMIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-12(2)4-5-15(6-7-17-12)10(9-13)8-11(16)14-3/h10H,4-9,13H2,1-3H3,(H,14,16).
What are the key properties of 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide?
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide has a molecular weight of 259.42 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 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-methylbutanamide is sourced from PubChem (CID 107454308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).