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

C24H22N4O2S — CID 154695577

IUPACN-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/COCc2ccccc2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C24H22N4O2S/c29-23(22-9-4-14-28(22)16-19-10-12-25-13-11-19)27-24-26-21(18-31-24)8-5-15-30-17-20-6-2-1-3-7-20/h1-14,18H,15-17H2,(H,26,27,29)/b8-5+
InChIKeyVVGHVXXHKKUJGT-VMPITWQZSA-N
MW430.53 g/mol
LogP4.87
Rot. Bonds9

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

N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695577) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695577
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(/C=C/COCc2ccccc2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C24H22N4O2S/c29-23(22-9-4-14-28(22)16-19-10-12-25-13-11-19)27-24-26-21(18-31-24)8-5-15-30-17-20-6-2-1-3-7-20/h1-14,18H,15-17H2,(H,26,27,29)/b8-5+
InChIKeyVVGHVXXHKKUJGT-VMPITWQZSA-N
XLogP4.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695577) is N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(/C=C/COCc2ccccc2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is VVGHVXXHKKUJGT-VMPITWQZSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-23(22-9-4-14-28(22)16-19-10-12-25-13-11-19)27-24-26-21(18-31-24)8-5-15-30-17-20-6-2-1-3-7-20/h1-14,18H,15-17H2,(H,26,27,29)/b8-5+.
What are the key properties of N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).