tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate

C28H37N5O5S2 — CID 71201286

IUPACtert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12
InChIInChI=1S/C28H37N5O5S2/c1-19-23-18-24(39-26(23)33(30-19)21-8-6-5-7-9-21)25(34)29-20-10-12-22(13-11-20)40(36,37)32-16-14-31(15-17-32)27(35)38-28(2,3)4/h10-13,18,21H,5-9,14-17H2,1-4H3,(H,29,34)
InChIKeyUICDJCKUYHJTIM-UHFFFAOYSA-N
MW587.77 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 71201286) has the molecular formula C28H37N5O5S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID71201286
Molecular FormulaC28H37N5O5S2
Molecular Weight587.77 g/mol
Exact Mass587.22
IUPAC Nametert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12
InChIInChI=1S/C28H37N5O5S2/c1-19-23-18-24(39-26(23)33(30-19)21-8-6-5-7-9-21)25(34)29-20-10-12-22(13-11-20)40(36,37)32-16-14-31(15-17-32)27(35)38-28(2,3)4/h10-13,18,21H,5-9,14-17H2,1-4H3,(H,29,34)
InChIKeyUICDJCKUYHJTIM-UHFFFAOYSA-N
XLogP5.41
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-cyclohexyl-N-[4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 91360653
N-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819477
1-cyclohexyl-N-[4-(2-hydroxy-5-oxoimidazolidin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 143163379
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 58016017
tert-butyl 4-[4-[[(E)-3-chloroprop-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954609
(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylanilino]butanoic acid
CID 70890671
N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 140536552
tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 56954505
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
N-cyclohexyl-1-(4,4-difluorocyclohexyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 176716446
tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 171778480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 71201286) is tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate is Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc12.
What is the InChIKey of tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is UICDJCKUYHJTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S2/c1-19-23-18-24(39-26(23)33(30-19)21-8-6-5-7-9-21)25(34)29-20-10-12-22(13-11-20)40(36,37)32-16-14-31(15-17-32)27(35)38-28(2,3)4/h10-13,18,21H,5-9,14-17H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 587.77 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 71201286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).