tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate

C18H22N4O4S — CID 56989070

IUPACtert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-14(23)10-19-15(24)13-11-27-17(21-13)22-16(25)20-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,24)(H2,20,21,22,25)
InChIKeyIGDQSZHDJZTCHS-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.54
Rot. Bonds6

About tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate

tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate (PubChem CID 56989070) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
PubChem CID56989070
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nametert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-14(23)10-19-15(24)13-11-27-17(21-13)22-16(25)20-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,24)(H2,20,21,22,25)
InChIKeyIGDQSZHDJZTCHS-UHFFFAOYSA-N
XLogP2.54
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate
CID 54348307
ethyl 6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]-5-oxohexanoate
CID 18323041
acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 174402476
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46697258
tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
CID 53397291
(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
CID 174390395
N-benzyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555626
3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 18323121
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
2-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 16948254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate (CID 56989070) is tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1.
What is the InChIKey of tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate?
The InChIKey is IGDQSZHDJZTCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-18(2,3)26-14(23)10-19-15(24)13-11-27-17(21-13)22-16(25)20-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,24)(H2,20,21,22,25).
What are the key properties of tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate?
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate has a molecular weight of 390.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 56989070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).