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

C22H16N4OS — CID 167069351

IUPACN-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(C#Cc2ccccc2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C22H16N4OS/c27-21(20-7-4-14-26(20)15-18-10-12-23-13-11-18)25-22-24-19(16-28-22)9-8-17-5-2-1-3-6-17/h1-7,10-14,16H,15H2,(H,24,25,27)
InChIKeyRNWTZJVDFTWZDK-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.04
Rot. Bonds4

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

N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 167069351) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID167069351
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC NameN-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(C#Cc2ccccc2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C22H16N4OS/c27-21(20-7-4-14-26(20)15-18-10-12-23-13-11-18)25-22-24-19(16-28-22)9-8-17-5-2-1-3-6-17/h1-7,10-14,16H,15H2,(H,24,25,27)
InChIKeyRNWTZJVDFTWZDK-UHFFFAOYSA-N
XLogP4.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695040
N-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695420
N-(4-propan-2-yl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069410
N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069389
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154694930
N-[4-(3-pyridin-2-ylcyclobutyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695030
N-[4-[(E)-3-phenylmethoxyprop-1-enyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695577
N-[4-(2-methyl-4-phenylbut-3-en-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 172686961
N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695467
N-[4-[2-(4-cyanophenyl)ethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 172721887
1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 154695195
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069411

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 167069351) is N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(C#Cc2ccccc2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is RNWTZJVDFTWZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-21(20-7-4-14-26(20)15-18-10-12-23-13-11-18)25-22-24-19(16-28-22)9-8-17-5-2-1-3-6-17/h1-7,10-14,16H,15H2,(H,24,25,27).
What are the key properties of N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylethynyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 167069351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).