tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate

C20H21N5O4S — CID 55549265

IUPACtert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1
InChIInChI=1S/C20H21N5O4S/c1-20(2,3)29-19(28)23-13-6-4-11(5-7-13)17(27)25-18-24-15(10-30-18)12-8-14(16(21)26)22-9-12/h4-10,22H,1-3H3,(H2,21,26)(H,23,28)(H,24,25,27)
InChIKeyVTGFRWUWDJFRNT-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 55549265) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
PubChem CID55549265
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Nametert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1
InChIInChI=1S/C20H21N5O4S/c1-20(2,3)29-19(28)23-13-6-4-11(5-7-13)17(27)25-18-24-15(10-30-18)12-8-14(16(21)26)22-9-12/h4-10,22H,1-3H3,(H2,21,26)(H,23,28)(H,24,25,27)
InChIKeyVTGFRWUWDJFRNT-UHFFFAOYSA-N
XLogP3.84
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

4-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46539593
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 78845131
4-[2-[(3-iodobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710642
4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55547634
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 51135286
4-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151212
4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55596810
tert-butyl N-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]phenyl]carbamate
CID 118013446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate (CID 55549265) is tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is VTGFRWUWDJFRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-20(2,3)29-19(28)23-13-6-4-11(5-7-13)17(27)25-18-24-15(10-30-18)12-8-14(16(21)26)22-9-12/h4-10,22H,1-3H3,(H2,21,26)(H,23,28)(H,24,25,27).
What are the key properties of tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 427.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55549265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).