4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide

C15H31N3OS — CID 107454007

IUPAC4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide
SMILESCC(C)(C)NC(=O)CC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H31N3OS/c1-14(2,3)17-13(19)10-12(11-16)18-7-6-15(4,5)20-9-8-18/h12H,6-11,16H2,1-5H3,(H,17,19)
InChIKeyPRQCJFRSUQLNTQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP1.84
Rot. Bonds4

About 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide

4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide (PubChem CID 107454007) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide
PubChem CID107454007
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide
SMILESCC(C)(C)NC(=O)CC(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H31N3OS/c1-14(2,3)17-13(19)10-12(11-16)18-7-6-15(4,5)20-9-8-18/h12H,6-11,16H2,1-5H3,(H,17,19)
InChIKeyPRQCJFRSUQLNTQ-UHFFFAOYSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
CID 107454308
4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide
CID 66431637
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,N-diethylbutanamide
CID 107454311
4-amino-N-tert-butyl-3-(3,3,4-trimethylpiperazin-1-yl)butanamide
CID 66432051
4-amino-N-tert-butyl-3-(2,2,6,6-tetramethylmorpholin-4-yl)butanamide
CID 102743220
4-amino-N-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)butanamide
CID 66431643
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128
4-amino-N-tert-butyl-3-[3-(dimethylamino)pyrrolidin-1-yl]butanamide
CID 66431436
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
4-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-tert-butylbutanamide
CID 66431026
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide?
The IUPAC name of 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide (CID 107454007) is 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide.
What is the SMILES notation for 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide?
The canonical SMILES for 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide is CC(C)(C)NC(=O)CC(CN)N1CCSC(C)(C)CC1.
What is the InChIKey of 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide?
The InChIKey is PRQCJFRSUQLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-14(2,3)17-13(19)10-12(11-16)18-7-6-15(4,5)20-9-8-18/h12H,6-11,16H2,1-5H3,(H,17,19).
What are the key properties of 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide?
4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide has a molecular weight of 301.50 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-tert-butyl-3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanamide is sourced from PubChem (CID 107454007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).