tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate

C21H22N4O3S — CID 56585717

IUPACtert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C21H22N4O3S/c1-21(2,3)28-20(27)24-16-6-4-15(5-7-16)19(26)23-12-18-25-17(13-29-18)14-8-10-22-11-9-14/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFZCGDGGIMWZQHI-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate

tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate (PubChem CID 56585717) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate
PubChem CID56585717
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Nametert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C21H22N4O3S/c1-21(2,3)28-20(27)24-16-6-4-15(5-7-16)19(26)23-12-18-25-17(13-29-18)14-8-10-22-11-9-14/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFZCGDGGIMWZQHI-UHFFFAOYSA-N
XLogP4.48
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-4-carboxamide
CID 110393681
N-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]-4-chlorobenzamide
CID 110351814
3,5-dimethoxy-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 110318175
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
tert-butyl N-[4-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoyl)phenyl]carbamate
CID 9185284
N-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]-3-methoxybenzamide
CID 110351799
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
N-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 110650248
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
4-tert-butyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492839

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate (CID 56585717) is tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2nc(-c3ccncc3)cs2)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate?
The InChIKey is FZCGDGGIMWZQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-21(2,3)28-20(27)24-16-6-4-15(5-7-16)19(26)23-12-18-25-17(13-29-18)14-8-10-22-11-9-14/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate has a molecular weight of 410.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 56585717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).