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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Related Compounds

(3-carbamoyl-1H-indazol-5-yl)carbamic acid
CID 151772440
4-[(2,3-difluorophenyl)methyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)morpholine-2-carboxamide
CID 56941943
2-[[4-[(3-naphthalen-1-yl-1H-indazol-5-yl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
CID 22260715
N-[3-[(E)-but-2-en-2-yl]-1H-indazol-5-yl]benzamide
CID 142208930
N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-1-benzylpiperidine-4-carboxamide
CID 22261018
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43922172
5-[(4-methoxyphenyl)methylamino]-1H-indazole-3-carboxylic acid
CID 167800698
4-methyl-1H-indazole-3-carboxylic acid;hydrochloride
CID 67853661
5-[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]-1H-indazole-3-carboxamide
CID 167878177
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
CID 158434164
1-(3-acetyl-1H-indazol-5-yl)-3-cyclopropylurea
CID 166522744
5-[(6-methoxy-2-pyridinyl)methylamino]-1H-indazole-3-carboxylic acid
CID 154803065

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).