(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone

C17H24BrN3OS — CID 176957479

IUPAC(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1sc(Br)nc1C1CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H24BrN3OS/c18-17-19-14(12-4-5-12)15(23-17)16(22)21-10-6-13(7-11-21)20-8-2-1-3-9-20/h12-13H,1-11H2
InChIKeyNPGKZUUVDPPNSA-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.87
Rot. Bonds3

About (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone

(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 176957479) has the molecular formula C17H24BrN3OS and a molecular weight of 398.37 g/mol. Its IUPAC name is (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID176957479
Molecular FormulaC17H24BrN3OS
Molecular Weight398.37 g/mol
Exact Mass397.08
IUPAC Name(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1sc(Br)nc1C1CC1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H24BrN3OS/c18-17-19-14(12-4-5-12)15(23-17)16(22)21-10-6-13(7-11-21)20-8-2-1-3-9-20/h12-13H,1-11H2
InChIKeyNPGKZUUVDPPNSA-UHFFFAOYSA-N
XLogP3.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 176957479) is (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C(c1sc(Br)nc1C1CC1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is NPGKZUUVDPPNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3OS/c18-17-19-14(12-4-5-12)15(23-17)16(22)21-10-6-13(7-11-21)20-8-2-1-3-9-20/h12-13H,1-11H2.
What are the key properties of (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone?
(2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 398.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyclopropyl-1,3-thiazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 176957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).