3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one

C14H24N4OS — CID 70778764

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
SMILESCN(C)[C@H]1CCCCN(C(=O)CCc2csc(N)n2)C1
InChIInChI=1S/C14H24N4OS/c1-17(2)12-5-3-4-8-18(9-12)13(19)7-6-11-10-20-14(15)16-11/h10,12H,3-9H2,1-2H3,(H2,15,16)/t12-/m0/s1
InChIKeyUQXJHMNSAYEPBJ-LBPRGKRZSA-N
MW296.44 g/mol
LogP1.60
Rot. Bonds4

About 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one

3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one (PubChem CID 70778764) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
PubChem CID70778764
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
SMILESCN(C)[C@H]1CCCCN(C(=O)CCc2csc(N)n2)C1
InChIInChI=1S/C14H24N4OS/c1-17(2)12-5-3-4-8-18(9-12)13(19)7-6-11-10-20-14(15)16-11/h10,12H,3-9H2,1-2H3,(H2,15,16)/t12-/m0/s1
InChIKeyUQXJHMNSAYEPBJ-LBPRGKRZSA-N
XLogP1.60
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one (CID 70778764) is 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one is CN(C)[C@H]1CCCCN(C(=O)CCc2csc(N)n2)C1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
The InChIKey is UQXJHMNSAYEPBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-17(2)12-5-3-4-8-18(9-12)13(19)7-6-11-10-20-14(15)16-11/h10,12H,3-9H2,1-2H3,(H2,15,16)/t12-/m0/s1.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one has a molecular weight of 296.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one is sourced from PubChem (CID 70778764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).