5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid

C21H22N4O3S — CID 66634588

IUPAC5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid
SMILESCc1ccccc1CN1CCSC(C(=O)Nc2ccc3[nH]nc(C(=O)O)c3c2)C1
InChIInChI=1S/C21H22N4O3S/c1-13-4-2-3-5-14(13)11-25-8-9-29-18(12-25)20(26)22-15-6-7-17-16(10-15)19(21(27)28)24-23-17/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,26)(H,23,24)(H,27,28)
InChIKeyHBJMSNKTIJFZPK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.13
Rot. Bonds5

About 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid

5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid (PubChem CID 66634588) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid
PubChem CID66634588
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid
SMILESCc1ccccc1CN1CCSC(C(=O)Nc2ccc3[nH]nc(C(=O)O)c3c2)C1
InChIInChI=1S/C21H22N4O3S/c1-13-4-2-3-5-14(13)11-25-8-9-29-18(12-25)20(26)22-15-6-7-17-16(10-15)19(21(27)28)24-23-17/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,26)(H,23,24)(H,27,28)
InChIKeyHBJMSNKTIJFZPK-UHFFFAOYSA-N
XLogP3.13
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid (CID 66634588) is 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid is Cc1ccccc1CN1CCSC(C(=O)Nc2ccc3[nH]nc(C(=O)O)c3c2)C1.
What is the InChIKey of 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid?
The InChIKey is HBJMSNKTIJFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-4-2-3-5-14(13)11-25-8-9-29-18(12-25)20(26)22-15-6-7-17-16(10-15)19(21(27)28)24-23-17/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,26)(H,23,24)(H,27,28).
What are the key properties of 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid?
5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-methylphenyl)methyl]thiomorpholine-2-carbonyl]amino]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 66634588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).