4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide

C21H25N5O4S — CID 56567793

IUPAC4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(OCc2cscn2)c1)N1CCN(C(=O)C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H25N5O4S/c27-19(24-6-1-2-7-24)20(28)25-8-10-26(11-9-25)21(29)23-16-4-3-5-18(12-16)30-13-17-14-31-15-22-17/h3-5,12,14-15H,1-2,6-11,13H2,(H,23,29)
InChIKeyXDKVQJHLXIHMQI-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.02
Rot. Bonds4

About 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide

4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 56567793) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
PubChem CID56567793
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(OCc2cscn2)c1)N1CCN(C(=O)C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H25N5O4S/c27-19(24-6-1-2-7-24)20(28)25-8-10-26(11-9-25)21(29)23-16-4-3-5-18(12-16)30-13-17-14-31-15-22-17/h3-5,12,14-15H,1-2,6-11,13H2,(H,23,29)
InChIKeyXDKVQJHLXIHMQI-UHFFFAOYSA-N
XLogP2.02
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
CID 60615827
4-(oxolane-2-carbonyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 56568213
4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 56568081
(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide
CID 129347329
1-cyclopentyl-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 60616655
4-(1,3-thiazol-4-ylmethoxy)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]benzamide
CID 86878089
azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483
N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119872092
1-(1-methylsulfonylpiperidin-3-yl)-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 56568082
N-[3-(cyclopropanecarbonylamino)phenyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46568531
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 55817230
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide
CID 55819910

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide (CID 56567793) is 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(OCc2cscn2)c1)N1CCN(C(=O)C(=O)N2CCCC2)CC1.
What is the InChIKey of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is XDKVQJHLXIHMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-19(24-6-1-2-7-24)20(28)25-8-10-26(11-9-25)21(29)23-16-4-3-5-18(12-16)30-13-17-14-31-15-22-17/h3-5,12,14-15H,1-2,6-11,13H2,(H,23,29).
What are the key properties of 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide?
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 56567793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).