tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate

C22H25N3O3S2 — CID 55647682

IUPACtert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)Cc2csc(-c3ccsc3)n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25N3O3S2/c1-22(2,3)28-21(27)25(4)12-15-6-5-7-17(10-15)23-19(26)11-18-14-30-20(24-18)16-8-9-29-13-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)
InChIKeyGAFJPNDIXVWQIO-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.42
Rot. Bonds6

About tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate (PubChem CID 55647682) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate
PubChem CID55647682
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Nametert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)Cc2csc(-c3ccsc3)n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25N3O3S2/c1-22(2,3)28-21(27)25(4)12-15-6-5-7-17(10-15)23-19(26)11-18-14-30-20(24-18)16-8-9-29-13-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)
InChIKeyGAFJPNDIXVWQIO-UHFFFAOYSA-N
XLogP5.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9255503
N-(3-cyanophenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8927230
N-[3-(morpholin-4-ylmethyl)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 47776659
N-[3-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51949429
N-[3-chloro-4-(dimethylamino)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55825141
N-(4-bromo-3-methylphenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8926939
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
N-(3-hydroxyphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 78783427
[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129205
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
N-[3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55537701
N-methoxy-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 51279391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate (CID 55647682) is tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate is CN(Cc1cccc(NC(=O)Cc2csc(-c3ccsc3)n2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate?
The InChIKey is GAFJPNDIXVWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-22(2,3)28-21(27)25(4)12-15-6-5-7-17(10-15)23-19(26)11-18-14-30-20(24-18)16-8-9-29-13-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 5.42, 6 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-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55647682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).