3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide

C22H21ClN4O3S2 — CID 134522099

IUPAC3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4cscn4)c3c2)CCS(O)(O)C1
InChIInChI=1S/C22H21ClN4O3S2/c1-22(8-9-32(29,30)12-22)25-21(28)14-6-7-16-18(10-14)27(19-11-31-13-24-19)26-20(16)15-4-2-3-5-17(15)23/h2-7,10-11,13,29-30H,8-9,12H2,1H3,(H,25,28)
InChIKeyHLRDJZKQXBIUBY-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.45
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide

3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide (PubChem CID 134522099) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
PubChem CID134522099
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Name3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4cscn4)c3c2)CCS(O)(O)C1
InChIInChI=1S/C22H21ClN4O3S2/c1-22(8-9-32(29,30)12-22)25-21(28)14-6-7-16-18(10-14)27(19-11-31-13-24-19)26-20(16)15-4-2-3-5-17(15)23/h2-7,10-11,13,29-30H,8-9,12H2,1H3,(H,25,28)
InChIKeyHLRDJZKQXBIUBY-UHFFFAOYSA-N
XLogP5.45
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
CID 134522532
1-[3-(2-chlorophenyl)-1-(1,3-thiazol-4-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
CID 147054559
methyl 4-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 134522546
methyl 3-[3-(2-chlorophenyl)-6-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]indazol-1-yl]benzoate
CID 146230610
3-(3-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522509
3-(2-chlorophenyl)-N-(1-cyanocyclopropyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522594
3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522483
3-(2-chlorophenyl)-1-(5-fluoropyrimidin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indole-6-carboxamide
CID 156600955
3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide
CID 134523061
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
CID 139465043
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(1,2,5-thiadiazol-3-ylmethyl)indazole-6-carboxamide
CID 134522042

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide (CID 134522099) is 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4cscn4)c3c2)CCS(O)(O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide?
The InChIKey is HLRDJZKQXBIUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-22(8-9-32(29,30)12-22)25-21(28)14-6-7-16-18(10-14)27(19-11-31-13-24-19)26-20(16)15-4-2-3-5-17(15)23/h2-7,10-11,13,29-30H,8-9,12H2,1H3,(H,25,28).
What are the key properties of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide?
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(1,3-thiazol-4-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).