N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide

C21H21N3O4S2 — CID 42887046

IUPACN-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(c1ccc(-c2csc(NC(=O)C3COc4ccccc4C3)n2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H21N3O4S2/c1-24(30(2,26)27)17-9-7-14(8-10-17)18-13-29-21(22-18)23-20(25)16-11-15-5-3-4-6-19(15)28-12-16/h3-10,13,16H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyFAJFAIHLMOADEA-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.40
Rot. Bonds5

About N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 42887046) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID42887046
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC NameN-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(c1ccc(-c2csc(NC(=O)C3COc4ccccc4C3)n2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H21N3O4S2/c1-24(30(2,26)27)17-9-7-14(8-10-17)18-13-29-21(22-18)23-20(25)16-11-15-5-3-4-6-19(15)28-12-16/h3-10,13,16H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyFAJFAIHLMOADEA-UHFFFAOYSA-N
XLogP3.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-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 N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 42887046) is N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is CN(c1ccc(-c2csc(NC(=O)C3COc4ccccc4C3)n2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is FAJFAIHLMOADEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-24(30(2,26)27)17-9-7-14(8-10-17)18-13-29-21(22-18)23-20(25)16-11-15-5-3-4-6-19(15)28-12-16/h3-10,13,16H,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 42887046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).