4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

C27H27N5OS — CID 134385028

IUPAC4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccc(-c2csc(NCCc3cccnc3)n2)cc1
InChIInChI=1S/C27H27N5OS/c33-26(30-23-9-11-24(12-10-23)32-16-1-2-17-32)22-7-5-21(6-8-22)25-19-34-27(31-25)29-15-13-20-4-3-14-28-18-20/h3-12,14,18-19H,1-2,13,15-17H2,(H,29,31)(H,30,33)
InChIKeyURGGXPMZOFTKDG-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.71
Rot. Bonds8

About 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 134385028) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID134385028
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccc(-c2csc(NCCc3cccnc3)n2)cc1
InChIInChI=1S/C27H27N5OS/c33-26(30-23-9-11-24(12-10-23)32-16-1-2-17-32)22-7-5-21(6-8-22)25-19-34-27(31-25)29-15-13-20-4-3-14-28-18-20/h3-12,14,18-19H,1-2,13,15-17H2,(H,29,31)(H,30,33)
InChIKeyURGGXPMZOFTKDG-UHFFFAOYSA-N
XLogP5.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910960
4-morpholin-4-yl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 162386909
4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 10150294
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 58910616
N-(4-piperidin-1-ylphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307275
N-(4-piperidin-1-ylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213203
N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 17450848
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
N-(2-phenylethyl)-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
CID 134241887
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-thiazol-4-yl]benzamide
CID 25164687
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 40676286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 134385028) is 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(-c2csc(NCCc3cccnc3)n2)cc1.
What is the InChIKey of 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is URGGXPMZOFTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c33-26(30-23-9-11-24(12-10-23)32-16-1-2-17-32)22-7-5-21(6-8-22)25-19-34-27(31-25)29-15-13-20-4-3-14-28-18-20/h3-12,14,18-19H,1-2,13,15-17H2,(H,29,31)(H,30,33).
What are the key properties of 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 469.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-pyridin-3-ylethylamino)-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 134385028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).