4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

C23H21N5O4S2 — CID 154666773

IUPAC4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
SMILESCc1cn(S(C)(=O)=O)cc1C(=O)NCC(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C23H21N5O4S2/c1-15-12-28(34(2,31)32)13-19(15)22(30)25-11-21(29)27-23-26-20(14-33-23)18-5-3-4-17(10-18)16-6-8-24-9-7-16/h3-10,12-14H,11H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyHIKNEFOYBBRTOL-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.16
Rot. Bonds7

About 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide

4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 154666773) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
PubChem CID154666773
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
SMILESCc1cn(S(C)(=O)=O)cc1C(=O)NCC(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C23H21N5O4S2/c1-15-12-28(34(2,31)32)13-19(15)22(30)25-11-21(29)27-23-26-20(14-33-23)18-5-3-4-17(10-18)16-6-8-24-9-7-16/h3-10,12-14H,11H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyHIKNEFOYBBRTOL-UHFFFAOYSA-N
XLogP3.16
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide (CID 154666773) is 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is Cc1cn(S(C)(=O)=O)cc1C(=O)NCC(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
The InChIKey is HIKNEFOYBBRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c1-15-12-28(34(2,31)32)13-19(15)22(30)25-11-21(29)27-23-26-20(14-33-23)18-5-3-4-17(10-18)16-6-8-24-9-7-16/h3-10,12-14H,11H2,1-2H3,(H,25,30)(H,26,27,29).
What are the key properties of 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide?
4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154666773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).