N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H20ClN3O3S2 — CID 33292643

IUPACN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)s2)c1Cl
InChIInChI=1S/C21H20ClN3O3S2/c1-13-4-3-5-15(19(13)22)11-17-12-23-21(29-17)24-20(26)16-6-7-18-14(10-16)8-9-25(18)30(2,27)28/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,24,26)
InChIKeyNXLIAGDJOHEHPR-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.27
Rot. Bonds5

About N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 33292643) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID33292643
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)s2)c1Cl
InChIInChI=1S/C21H20ClN3O3S2/c1-13-4-3-5-15(19(13)22)11-17-12-23-21(29-17)24-20(26)16-6-7-18-14(10-16)8-9-25(18)30(2,27)28/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,24,26)
InChIKeyNXLIAGDJOHEHPR-UHFFFAOYSA-N
XLogP4.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-(ethylsulfamoyl)benzamide
CID 33293504
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CID 1085733
N-(3-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 2987467
5-chloro-N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 33293882
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(2-oxoazepan-1-yl)acetamide
CID 33293472
N-(4-bromo-2-ethyl-6-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 100801390
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 16562066
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CID 43012689
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(methanesulfonamido)benzamide
CID 46510170
N-(4-chloro-2,5-dimethoxyphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 28544124
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55583046
1-methylsulfonyl-N-(4-propan-2-ylphenyl)-2,3-dihydroindole-5-carboxamide
CID 24761444

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 33292643) is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is Cc1cccc(Cc2cnc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)s2)c1Cl.
What is the InChIKey of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is NXLIAGDJOHEHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c1-13-4-3-5-15(19(13)22)11-17-12-23-21(29-17)24-20(26)16-6-7-18-14(10-16)8-9-25(18)30(2,27)28/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,24,26).
What are the key properties of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 462.00 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 33292643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).