5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C20H24BrN5O3S2 — CID 59698890

IUPAC5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Br)s1
InChIInChI=1S/C20H24BrN5O3S2/c21-16-4-3-15(31-16)19(29)23-20-22-14(13-30-20)11-17(27)26-9-7-24(8-10-26)12-18(28)25-5-1-2-6-25/h3-4,13H,1-2,5-12H2,(H,22,23,29)
InChIKeyFFXPUBFMSSGUSY-UHFFFAOYSA-N
MW526.48 g/mol
LogP2.53
Rot. Bonds6

About 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 59698890) has the molecular formula C20H24BrN5O3S2 and a molecular weight of 526.48 g/mol. Its IUPAC name is 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID59698890
Molecular FormulaC20H24BrN5O3S2
Molecular Weight526.48 g/mol
Exact Mass525.05
IUPAC Name5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Br)s1
InChIInChI=1S/C20H24BrN5O3S2/c21-16-4-3-15(31-16)19(29)23-20-22-14(13-30-20)11-17(27)26-9-7-24(8-10-26)12-18(28)25-5-1-2-6-25/h3-4,13H,1-2,5-12H2,(H,22,23,29)
InChIKeyFFXPUBFMSSGUSY-UHFFFAOYSA-N
XLogP2.53
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 59698890) is 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FFXPUBFMSSGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S2/c21-16-4-3-15(31-16)19(29)23-20-22-14(13-30-20)11-17(27)26-9-7-24(8-10-26)12-18(28)25-5-1-2-6-25/h3-4,13H,1-2,5-12H2,(H,22,23,29).
What are the key properties of 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59698890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).