tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate

C23H31N3O5S2 — CID 55930910

IUPACtert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O5S2/c1-23(2,3)31-22(28)25(4)16-17-8-7-9-18(14-17)24-20(27)15-19-10-11-21(32-19)33(29,30)26-12-5-6-13-26/h7-11,14H,5-6,12-13,15-16H2,1-4H3,(H,24,27)
InChIKeyGEPLEGUSYYXSKI-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.08
Rot. Bonds7

About tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate (PubChem CID 55930910) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate
PubChem CID55930910
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Nametert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O5S2/c1-23(2,3)31-22(28)25(4)16-17-8-7-9-18(14-17)24-20(27)15-19-10-11-21(32-19)33(29,30)26-12-5-6-13-26/h7-11,14H,5-6,12-13,15-16H2,1-4H3,(H,24,27)
InChIKeyGEPLEGUSYYXSKI-UHFFFAOYSA-N
XLogP4.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-[3-(hydroxymethyl)phenyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 112766702
N-[3-[ethyl(methyl)amino]phenyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 60607705
N-(3-hydroxyphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 78783462
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 26087846
N-(3-methylsulfanylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 39754579
N-[3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 46553189
N-[(3-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37430896
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36672065
N-(3-chloro-2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 35535192
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 32581307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate (CID 55930910) is tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate is CN(Cc1cccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate?
The InChIKey is GEPLEGUSYYXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-23(2,3)31-22(28)25(4)16-17-8-7-9-18(14-17)24-20(27)15-19-10-11-21(32-19)33(29,30)26-12-5-6-13-26/h7-11,14H,5-6,12-13,15-16H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55930910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).