2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one

C12H18ClN3OS — CID 104878840

IUPAC2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCC(NCc1ncc(Cl)s1)C(=O)N1CCCCC1
InChIInChI=1S/C12H18ClN3OS/c1-9(12(17)16-5-3-2-4-6-16)14-8-11-15-7-10(13)18-11/h7,9,14H,2-6,8H2,1H3
InChIKeyPXGYHUNXSSBDDJ-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.29
Rot. Bonds4

About 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one

2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 104878840) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID104878840
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCC(NCc1ncc(Cl)s1)C(=O)N1CCCCC1
InChIInChI=1S/C12H18ClN3OS/c1-9(12(17)16-5-3-2-4-6-16)14-8-11-15-7-10(13)18-11/h7,9,14H,2-6,8H2,1H3
InChIKeyPXGYHUNXSSBDDJ-UHFFFAOYSA-N
XLogP2.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 66223891
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-N-ethylpropanamide
CID 104878456
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-N-propylpropanamide
CID 104878455
1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
CID 104589380
1-piperidin-1-yl-2-(pyrazin-2-ylmethylamino)propan-1-one
CID 62761838
1-(azepan-1-yl)-2-[(2-chlorophenyl)methylamino]propan-1-one
CID 43087131
2-[(6-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62997460
2-[(5-hydroxy-2-pyridinyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113384058
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
CID 60677398
2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112696405
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115625678
2-[(5-bromo-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 104797141

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one (CID 104878840) is 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one is CC(NCc1ncc(Cl)s1)C(=O)N1CCCCC1.
What is the InChIKey of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is PXGYHUNXSSBDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-9(12(17)16-5-3-2-4-6-16)14-8-11-15-7-10(13)18-11/h7,9,14H,2-6,8H2,1H3.
What are the key properties of 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 287.82 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 104878840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).