[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate

C24H31N5O4S — CID 89129414

IUPAC[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(OC(=O)N2CCCC2)c(/C=C2\SC(N3CCCCN3)=NC2=O)c1
InChIInChI=1S/C24H31N5O4S/c1-3-27(4-2)22(31)17-9-10-19(33-24(32)28-12-7-8-13-28)18(15-17)16-20-21(30)26-23(34-20)29-14-6-5-11-25-29/h9-10,15-16,25H,3-8,11-14H2,1-2H3/b20-16-
InChIKeyRTKUXWRPKUMXCU-SILNSSARSA-N
MW485.61 g/mol
LogP3.33
Rot. Bonds5

About [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate

[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate (PubChem CID 89129414) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate
PubChem CID89129414
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(OC(=O)N2CCCC2)c(/C=C2\SC(N3CCCCN3)=NC2=O)c1
InChIInChI=1S/C24H31N5O4S/c1-3-27(4-2)22(31)17-9-10-19(33-24(32)28-12-7-8-13-28)18(15-17)16-20-21(30)26-23(34-20)29-14-6-5-11-25-29/h9-10,15-16,25H,3-8,11-14H2,1-2H3/b20-16-
InChIKeyRTKUXWRPKUMXCU-SILNSSARSA-N
XLogP3.33
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-N,N-diethyl-4-hydroxybenzamide
CID 70951059
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
CID 143842418
[4-carbamoyl-2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] N-tert-butyl-N-piperidin-3-ylcarbamate
CID 173069255

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate (CID 89129414) is [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate is CCN(CC)C(=O)c1ccc(OC(=O)N2CCCC2)c(/C=C2\SC(N3CCCCN3)=NC2=O)c1.
What is the InChIKey of [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate?
The InChIKey is RTKUXWRPKUMXCU-SILNSSARSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-3-27(4-2)22(31)17-9-10-19(33-24(32)28-12-7-8-13-28)18(15-17)16-20-21(30)26-23(34-20)29-14-6-5-11-25-29/h9-10,15-16,25H,3-8,11-14H2,1-2H3/b20-16-.
What are the key properties of [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate?
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 89129414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).