1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one

C18H31N3OS — CID 71927393

IUPAC1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2cnc(C(C)(C)C)s2)C(CC)C1
InChIInChI=1S/C18H31N3OS/c1-6-13-12-21(16(22)7-2)9-8-15(13)19-10-14-11-20-17(23-14)18(3,4)5/h11,13,15,19H,6-10,12H2,1-5H3
InChIKeyLZHRHTVKLWXKEF-UHFFFAOYSA-N
MW337.53 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one

1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one (PubChem CID 71927393) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
PubChem CID71927393
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC Name1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2cnc(C(C)(C)C)s2)C(CC)C1
InChIInChI=1S/C18H31N3OS/c1-6-13-12-21(16(22)7-2)9-8-15(13)19-10-14-11-20-17(23-14)18(3,4)5/h11,13,15,19H,6-10,12H2,1-5H3
InChIKeyLZHRHTVKLWXKEF-UHFFFAOYSA-N
XLogP3.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one (CID 71927393) is 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one is CCC(=O)N1CCC(NCc2cnc(C(C)(C)C)s2)C(CC)C1.
What is the InChIKey of 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
The InChIKey is LZHRHTVKLWXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-6-13-12-21(16(22)7-2)9-8-15(13)19-10-14-11-20-17(23-14)18(3,4)5/h11,13,15,19H,6-10,12H2,1-5H3.
What are the key properties of 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one?
1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one has a molecular weight of 337.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 71927393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).