tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C16H18BrN3O3S — CID 139370768

IUPACtert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C16H18BrN3O3S/c1-16(2,3)23-15(22)18-8-13(21)20-14-19-12(9-24-14)10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyUHGDXFCANQBNMW-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 139370768) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID139370768
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Nametert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C16H18BrN3O3S/c1-16(2,3)23-15(22)18-8-13(21)20-14-19-12(9-24-14)10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyUHGDXFCANQBNMW-UHFFFAOYSA-N
XLogP4.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166686948
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119676953
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-tert-butylsulfanylacetamide
CID 112760877
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 86980649
tert-butyl N-[2-[[4-[3-[(2R)-2-methylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 154667971
tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 167395449
2-(3-bromophenoxy)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196817
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78775296
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 78852271
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19196910

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 139370768) is tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is UHGDXFCANQBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-16(2,3)23-15(22)18-8-13(21)20-14-19-12(9-24-14)10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 412.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139370768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).