2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one

C13H24N2OS — CID 107454692

IUPAC2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1(C)CCN(C(=O)C(C)(N)C2CC2)CCS1
InChIInChI=1S/C13H24N2OS/c1-12(2)6-7-15(8-9-17-12)11(16)13(3,14)10-4-5-10/h10H,4-9,14H2,1-3H3
InChIKeyWYLXWZWGBZSKGP-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.86
Rot. Bonds2

About 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one

2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 107454692) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID107454692
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1(C)CCN(C(=O)C(C)(N)C2CC2)CCS1
InChIInChI=1S/C13H24N2OS/c1-12(2)6-7-15(8-9-17-12)11(16)13(3,14)10-4-5-10/h10H,4-9,14H2,1-3H3
InChIKeyWYLXWZWGBZSKGP-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one (CID 107454692) is 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one is CC1(C)CCN(C(=O)C(C)(N)C2CC2)CCS1.
What is the InChIKey of 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is WYLXWZWGBZSKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-12(2)6-7-15(8-9-17-12)11(16)13(3,14)10-4-5-10/h10H,4-9,14H2,1-3H3.
What are the key properties of 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one?
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 256.41 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 107454692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).