N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C21H22N4O2S — CID 154694985

IUPACN-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/C2CCCOC2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C21H22N4O2S/c26-20(19-4-1-11-25(19)13-16-7-9-22-10-8-16)24-21-23-18(15-28-21)6-5-17-3-2-12-27-14-17/h1,4-11,15,17H,2-3,12-14H2,(H,23,24,26)/b6-5+
InChIKeyPZYYSKCVWCCRFZ-AATRIKPKSA-N
MW394.50 g/mol
LogP4.08
Rot. Bonds6

About N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154694985) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154694985
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/C2CCCOC2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C21H22N4O2S/c26-20(19-4-1-11-25(19)13-16-7-9-22-10-8-16)24-21-23-18(15-28-21)6-5-17-3-2-12-27-14-17/h1,4-11,15,17H,2-3,12-14H2,(H,23,24,26)/b6-5+
InChIKeyPZYYSKCVWCCRFZ-AATRIKPKSA-N
XLogP4.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154694985) is N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/C2CCCOC2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is PZYYSKCVWCCRFZ-AATRIKPKSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(19-4-1-11-25(19)13-16-7-9-22-10-8-16)24-21-23-18(15-28-21)6-5-17-3-2-12-27-14-17/h1,4-11,15,17H,2-3,12-14H2,(H,23,24,26)/b6-5+.
What are the key properties of N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(oxan-3-yl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154694985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).