methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate

C13H21N3O3S — CID 101067696

IUPACmethyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)NC(C)(C)C)sc1C(C)C
InChIInChI=1S/C13H21N3O3S/c1-7(2)9-8(10(17)19-6)14-12(20-9)15-11(18)16-13(3,4)5/h7H,1-6H3,(H2,14,15,16,18)
InChIKeyNSSHDYVAUYRTMI-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 101067696) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID101067696
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)NC(C)(C)C)sc1C(C)C
InChIInChI=1S/C13H21N3O3S/c1-7(2)9-8(10(17)19-6)14-12(20-9)15-11(18)16-13(3,4)5/h7H,1-6H3,(H2,14,15,16,18)
InChIKeyNSSHDYVAUYRTMI-UHFFFAOYSA-N
XLogP2.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 101067696) is methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)NC(C)(C)C)sc1C(C)C.
What is the InChIKey of methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is NSSHDYVAUYRTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-7(2)9-8(10(17)19-6)14-12(20-9)15-11(18)16-13(3,4)5/h7H,1-6H3,(H2,14,15,16,18).
What are the key properties of methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylcarbamoylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 101067696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).