tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate

C30H33N5O4S — CID 122584471

IUPACtert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCC1c1ccc(C(=O)Nc2n[nH]c3ccc(C(=O)NCc4cccs4)cc23)cc1
InChIInChI=1S/C30H33N5O4S/c1-30(2,3)39-29(38)24-17-31-13-12-22(24)18-6-8-19(9-7-18)28(37)33-26-23-15-20(10-11-25(23)34-35-26)27(36)32-16-21-5-4-14-40-21/h4-11,14-15,22,24,31H,12-13,16-17H2,1-3H3,(H,32,36)(H2,33,34,35,37)
InChIKeySJPKGDZRDRAJQJ-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate

tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate (PubChem CID 122584471) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate
PubChem CID122584471
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Nametert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCC1c1ccc(C(=O)Nc2n[nH]c3ccc(C(=O)NCc4cccs4)cc23)cc1
InChIInChI=1S/C30H33N5O4S/c1-30(2,3)39-29(38)24-17-31-13-12-22(24)18-6-8-19(9-7-18)28(37)33-26-23-15-20(10-11-25(23)34-35-26)27(36)32-16-21-5-4-14-40-21/h4-11,14-15,22,24,31H,12-13,16-17H2,1-3H3,(H,32,36)(H2,33,34,35,37)
InChIKeySJPKGDZRDRAJQJ-UHFFFAOYSA-N
XLogP4.84
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methyl-4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584445
3-[(5-methoxypyridine-2-carbonyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide;hydrochloride
CID 122584375
3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584500
3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584476
N-[(5-chlorothiophen-2-yl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584558
5-methyl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide
CID 78859110
N-(cyclohexylmethyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584379
2,3-diethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 22588071
5-tert-butyl-1-N,3-N-bis(thiophen-2-ylmethyl)benzene-1,3-dicarboxamide
CID 2801009
[[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate
CID 138644275
3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate (CID 122584471) is tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate is CC(C)(C)OC(=O)C1CNCCC1c1ccc(C(=O)Nc2n[nH]c3ccc(C(=O)NCc4cccs4)cc23)cc1.
What is the InChIKey of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate?
The InChIKey is SJPKGDZRDRAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-30(2,3)39-29(38)24-17-31-13-12-22(24)18-6-8-19(9-7-18)28(37)33-26-23-15-20(10-11-25(23)34-35-26)27(36)32-16-21-5-4-14-40-21/h4-11,14-15,22,24,31H,12-13,16-17H2,1-3H3,(H,32,36)(H2,33,34,35,37).
What are the key properties of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate?
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 122584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).