1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide

C23H22N4OS — CID 86945618

IUPAC1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cccn1CCc1ccccc1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H22N4OS/c1-17(23-26-20(16-29-23)19-9-5-12-24-15-19)25-22(28)21-10-6-13-27(21)14-11-18-7-3-2-4-8-18/h2-10,12-13,15-17H,11,14H2,1H3,(H,25,28)
InChIKeyDTSXIWKNMAWIOB-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.74
Rot. Bonds7

About 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide

1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 86945618) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
PubChem CID86945618
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cccn1CCc1ccccc1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C23H22N4OS/c1-17(23-26-20(16-29-23)19-9-5-12-24-15-19)25-22(28)21-10-6-13-27(21)14-11-18-7-3-2-4-8-18/h2-10,12-13,15-17H,11,14H2,1H3,(H,25,28)
InChIKeyDTSXIWKNMAWIOB-UHFFFAOYSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide (CID 86945618) is 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide is CC(NC(=O)c1cccn1CCc1ccccc1)c1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is DTSXIWKNMAWIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-17(23-26-20(16-29-23)19-9-5-12-24-15-19)25-22(28)21-10-6-13-27(21)14-11-18-7-3-2-4-8-18/h2-10,12-13,15-17H,11,14H2,1H3,(H,25,28).
What are the key properties of 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide?
1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86945618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).