tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H31N5O4S — CID 122595305

IUPACtert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)Nc3n[nH]c4ccc(C(=O)NCc5cccs5)cc34)cc2)CC1
InChIInChI=1S/C30H31N5O4S/c1-30(2,3)39-29(38)35-14-12-20(13-15-35)19-6-8-21(9-7-19)28(37)32-26-24-17-22(10-11-25(24)33-34-26)27(36)31-18-23-5-4-16-40-23/h4-12,16-17H,13-15,18H2,1-3H3,(H,31,36)(H2,32,33,34,37)
InChIKeyGBGWMYXZZUAELU-UHFFFAOYSA-N
MW557.68 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122595305) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122595305
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC Nametert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)Nc3n[nH]c4ccc(C(=O)NCc5cccs5)cc34)cc2)CC1
InChIInChI=1S/C30H31N5O4S/c1-30(2,3)39-29(38)35-14-12-20(13-15-35)19-6-8-21(9-7-19)28(37)32-26-24-17-22(10-11-25(24)33-34-26)27(36)31-18-23-5-4-16-40-23/h4-12,16-17H,13-15,18H2,1-3H3,(H,31,36)(H2,32,33,34,37)
InChIKeyGBGWMYXZZUAELU-UHFFFAOYSA-N
XLogP5.83
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-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]piperidine-3-carboxylate
CID 122584471
3-[[3-methyl-4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584445
3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584476
3-[(3-nitrobenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584500
tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
N-[(5-chlorothiophen-2-yl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584558
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57436552
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
5-methyl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide
CID 78859110
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122595305) is tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(C(=O)Nc3n[nH]c4ccc(C(=O)NCc5cccs5)cc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GBGWMYXZZUAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-30(2,3)39-29(38)35-14-12-20(13-15-35)19-6-8-21(9-7-19)28(37)32-26-24-17-22(10-11-25(24)33-34-26)27(36)31-18-23-5-4-16-40-23/h4-12,16-17H,13-15,18H2,1-3H3,(H,31,36)(H2,32,33,34,37).
What are the key properties of tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[5-(thiophen-2-ylmethylcarbamoyl)-1H-indazol-3-yl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122595305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).