tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate

C36H44N4O6S — CID 118913694

IUPACtert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2sccc21
InChIInChI=1S/C36H44N4O6S/c1-35(2,3)45-33(42)39-19-16-26(17-20-39)40(34(43)46-36(4,5)6)25-12-14-27(15-13-25)44-23-24-10-8-9-11-28(24)37-32(41)30-22-31-29(38(30)7)18-21-47-31/h8-15,18,21-22,26H,16-17,19-20,23H2,1-7H3,(H,37,41)
InChIKeyBNOFNCIAZBFYCR-UHFFFAOYSA-N
MW660.84 g/mol
LogP8.21
Rot. Bonds7

About tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate

tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate (PubChem CID 118913694) has the molecular formula C36H44N4O6S and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate
PubChem CID118913694
Molecular FormulaC36H44N4O6S
Molecular Weight660.84 g/mol
Exact Mass660.30
IUPAC Nametert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2sccc21
InChIInChI=1S/C36H44N4O6S/c1-35(2,3)45-33(42)39-19-16-26(17-20-39)40(34(43)46-36(4,5)6)25-12-14-27(15-13-25)44-23-24-10-8-9-11-28(24)37-32(41)30-22-31-29(38(30)7)18-21-47-31/h8-15,18,21-22,26H,16-17,19-20,23H2,1-7H3,(H,37,41)
InChIKeyBNOFNCIAZBFYCR-UHFFFAOYSA-N
XLogP8.21
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 118931276
tert-butyl 3-[[4-[[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 118913681
tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate
CID 118931247
N-[3-(methoxymethyl)-2-methylphenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 145027417
4-[4-[[2-[(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 130404891
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 152830614
tert-butyl 4-[[2-(2-ethylanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 9378593
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[4-[2-[2-(4-methylthieno[3,2-b]pyrrol-5-yl)-4-(3,3,3-trifluoropropyl)imidazol-1-yl]ethoxy]phenoxy]piperidine-1-carboxylate
CID 155133739
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate (CID 118913694) is tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate is Cn1c(C(=O)Nc2ccccc2COc2ccc(N(C(=O)OC(C)(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc2sccc21.
What is the InChIKey of tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate?
The InChIKey is BNOFNCIAZBFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O6S/c1-35(2,3)45-33(42)39-19-16-26(17-20-39)40(34(43)46-36(4,5)6)25-12-14-27(15-13-25)44-23-24-10-8-9-11-28(24)37-32(41)30-22-31-29(38(30)7)18-21-47-31/h8-15,18,21-22,26H,16-17,19-20,23H2,1-7H3,(H,37,41).
What are the key properties of tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 118913694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).