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

C23H26N4O4S — CID 87952172

IUPACtert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
SMILESCOc1ccc(NCC(=O)Nc2ccc(-c3csc(NC(=O)OC(C)(C)C)n3)cc2)cc1
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-21-26-19(14-32-21)15-5-7-17(8-6-15)25-20(28)13-24-16-9-11-18(30-4)12-10-16/h5-12,14,24H,13H2,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyHQDNPSSDWVCCMC-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.22
Rot. Bonds7

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

tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 87952172) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID87952172
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nametert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
SMILESCOc1ccc(NCC(=O)Nc2ccc(-c3csc(NC(=O)OC(C)(C)C)n3)cc2)cc1
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-21-26-19(14-32-21)15-5-7-17(8-6-15)25-20(28)13-24-16-9-11-18(30-4)12-10-16/h5-12,14,24H,13H2,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyHQDNPSSDWVCCMC-UHFFFAOYSA-N
XLogP5.22
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate 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 N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
tert-butyl N-[4-(6-methylnaphthalen-2-yl)-1,3-thiazol-2-yl]carbamate
CID 163770147
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 2715690
2,2,2-trifluoroethyl N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamate
CID 50989248
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446
methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
CID 169151212
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 24568443
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 23765637
N-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19711981
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 17099839
N-[4-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]propanamide
CID 84567446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate (CID 87952172) is tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate is COc1ccc(NCC(=O)Nc2ccc(-c3csc(NC(=O)OC(C)(C)C)n3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is HQDNPSSDWVCCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-21-26-19(14-32-21)15-5-7-17(8-6-15)25-20(28)13-24-16-9-11-18(30-4)12-10-16/h5-12,14,24H,13H2,1-4H3,(H,25,28)(H,26,27,29).
What are the key properties of tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 454.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 87952172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).