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

C22H23N3O3S — CID 55414687

IUPACtert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
SMILESCc1nc(-c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cs1
InChIInChI=1S/C22H23N3O3S/c1-14-23-19(13-29-14)15-5-9-17(10-6-15)24-20(26)16-7-11-18(12-8-16)25-21(27)28-22(2,3)4/h5-13H,1-4H3,(H,24,26)(H,25,27)
InChIKeyKSPKFCSQBQUBPA-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.72
Rot. Bonds4

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

tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 55414687) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID55414687
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nametert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
SMILESCc1nc(-c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cs1
InChIInChI=1S/C22H23N3O3S/c1-14-23-19(13-29-14)15-5-9-17(10-6-15)24-20(26)16-7-11-18(12-8-16)25-21(27)28-22(2,3)4/h5-13H,1-4H3,(H,24,26)(H,25,27)
InChIKeyKSPKFCSQBQUBPA-UHFFFAOYSA-N
XLogP5.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-acetamido-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167057
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
methyl N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108727310
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 8534106
4-(dimethylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727305
tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate
CID 99801662
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 26953310
2-methyl-4-[[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]benzamide
CID 167960554
tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate
CID 56585717
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
N-hydroxy-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 167927329
3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 737892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate (CID 55414687) is tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate is Cc1nc(-c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cs1.
What is the InChIKey of tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is KSPKFCSQBQUBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-23-19(13-29-14)15-5-9-17(10-6-15)24-20(26)16-7-11-18(12-8-16)25-21(27)28-22(2,3)4/h5-13H,1-4H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 55414687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).