4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile

C25H21N5O2S — CID 68808851

IUPAC4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile
SMILESN#Cc1c(NC2CCNC2)sc(C(=O)c2cc(-c3ccccc3)no2)c1Nc1ccccc1
InChIInChI=1S/C25H21N5O2S/c26-14-19-22(28-17-9-5-2-6-10-17)24(33-25(19)29-18-11-12-27-15-18)23(31)21-13-20(30-32-21)16-7-3-1-4-8-16/h1-10,13,18,27-29H,11-12,15H2
InChIKeySDKPSHWFBHYYHZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.02
Rot. Bonds7

About 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile

4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile (PubChem CID 68808851) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile
PubChem CID68808851
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile
SMILESN#Cc1c(NC2CCNC2)sc(C(=O)c2cc(-c3ccccc3)no2)c1Nc1ccccc1
InChIInChI=1S/C25H21N5O2S/c26-14-19-22(28-17-9-5-2-6-10-17)24(33-25(19)29-18-11-12-27-15-18)23(31)21-13-20(30-32-21)16-7-3-1-4-8-16/h1-10,13,18,27-29H,11-12,15H2
InChIKeySDKPSHWFBHYYHZ-UHFFFAOYSA-N
XLogP5.02
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile?
The IUPAC name of 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile (CID 68808851) is 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile?
The canonical SMILES for 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile is N#Cc1c(NC2CCNC2)sc(C(=O)c2cc(-c3ccccc3)no2)c1Nc1ccccc1.
What is the InChIKey of 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile?
The InChIKey is SDKPSHWFBHYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c26-14-19-22(28-17-9-5-2-6-10-17)24(33-25(19)29-18-11-12-27-15-18)23(31)21-13-20(30-32-21)16-7-3-1-4-8-16/h1-10,13,18,27-29H,11-12,15H2.
What are the key properties of 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile?
4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile has a molecular weight of 455.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrrolidin-3-ylamino)thiophene-3-carbonitrile is sourced from PubChem (CID 68808851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).