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

C13H27N3OS — CID 66431637

IUPAC4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide
SMILESCC(C)(C)NC(=O)CC(CN)N1CCCSCC1
InChIInChI=1S/C13H27N3OS/c1-13(2,3)15-12(17)9-11(10-14)16-5-4-7-18-8-6-16/h11H,4-10,14H2,1-3H3,(H,15,17)
InChIKeyOCCNZHKUSVPICB-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.06
Rot. Bonds4

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

4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide (PubChem CID 66431637) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide
PubChem CID66431637
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide
SMILESCC(C)(C)NC(=O)CC(CN)N1CCCSCC1
InChIInChI=1S/C13H27N3OS/c1-13(2,3)15-12(17)9-11(10-14)16-5-4-7-18-8-6-16/h11H,4-10,14H2,1-3H3,(H,15,17)
InChIKeyOCCNZHKUSVPICB-UHFFFAOYSA-N
XLogP1.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide?
The IUPAC name of 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide (CID 66431637) is 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide.
What is the SMILES notation for 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide?
The canonical SMILES for 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide is CC(C)(C)NC(=O)CC(CN)N1CCCSCC1.
What is the InChIKey of 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide?
The InChIKey is OCCNZHKUSVPICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-13(2,3)15-12(17)9-11(10-14)16-5-4-7-18-8-6-16/h11H,4-10,14H2,1-3H3,(H,15,17).
What are the key properties of 4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide?
4-amino-N-tert-butyl-3-(1,4-thiazepan-4-yl)butanamide has a molecular weight of 273.45 g/mol, XLogP of 1.06, 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-(1,4-thiazepan-4-yl)butanamide is sourced from PubChem (CID 66431637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).