3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

C28H30N6O4S — CID 122584476

IUPAC3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3N3CCOCC3)c2c1
InChIInChI=1S/C28H30N6O4S/c35-27(29-18-21-2-1-15-39-21)19-3-6-24-23(16-19)26(32-31-24)30-28(36)22-5-4-20(33-7-11-37-12-8-33)17-25(22)34-9-13-38-14-10-34/h1-6,15-17H,7-14,18H2,(H,29,35)(H2,30,31,32,36)
InChIKeyJRKUIZSEHCHDBN-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.48
Rot. Bonds7

About 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide

3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 122584476) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID122584476
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3N3CCOCC3)c2c1
InChIInChI=1S/C28H30N6O4S/c35-27(29-18-21-2-1-15-39-21)19-3-6-24-23(16-19)26(32-31-24)30-28(36)22-5-4-20(33-7-11-37-12-8-33)17-25(22)34-9-13-38-14-10-34/h1-6,15-17H,7-14,18H2,(H,29,35)(H2,30,31,32,36)
InChIKeyJRKUIZSEHCHDBN-UHFFFAOYSA-N
XLogP3.48
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-methyl-4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584445
N-[(5-methylthiophen-2-yl)methyl]-3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carboxamide
CID 122584430
3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584500
N-[(5-chlorothiophen-2-yl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584558
3-[(5-methoxypyridine-2-carbonyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide;hydrochloride
CID 122584375
3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584528
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122595305
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate
CID 122584471
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 66736280
N-(3-methylbutyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584307
N-(cyclohexylmethyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584379

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide (CID 122584476) is 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is O=C(NCc1cccs1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3N3CCOCC3)c2c1.
What is the InChIKey of 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is JRKUIZSEHCHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c35-27(29-18-21-2-1-15-39-21)19-3-6-24-23(16-19)26(32-31-24)30-28(36)22-5-4-20(33-7-11-37-12-8-33)17-25(22)34-9-13-38-14-10-34/h1-6,15-17H,7-14,18H2,(H,29,35)(H2,30,31,32,36).
What are the key properties of 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 122584476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).