3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide

C22H22N4O2S — CID 55340540

IUPAC3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CCNC(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H22N4O2S/c1-2-15-26(22-25-19(16-29-22)17-9-5-3-6-10-17)20(27)13-14-23-21(28)24-18-11-7-4-8-12-18/h2-12,16H,1,13-15H2,(H2,23,24,28)
InChIKeyKRBSVOKWVYIXLI-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.54
Rot. Bonds8

About 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide

3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide (PubChem CID 55340540) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
PubChem CID55340540
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CCNC(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H22N4O2S/c1-2-15-26(22-25-19(16-29-22)17-9-5-3-6-10-17)20(27)13-14-23-21(28)24-18-11-7-4-8-12-18/h2-12,16H,1,13-15H2,(H2,23,24,28)
InChIKeyKRBSVOKWVYIXLI-UHFFFAOYSA-N
XLogP4.54
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide?
The IUPAC name of 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide (CID 55340540) is 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide is C=CCN(C(=O)CCNC(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide?
The InChIKey is KRBSVOKWVYIXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-2-15-26(22-25-19(16-29-22)17-9-5-3-6-10-17)20(27)13-14-23-21(28)24-18-11-7-4-8-12-18/h2-12,16H,1,13-15H2,(H2,23,24,28).
What are the key properties of 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide?
3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide has a molecular weight of 406.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylcarbamoylamino)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 55340540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).