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

C17H21N3O3S — CID 139371491

IUPACtert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCc1ccc(-c2csc(NC(=O)CNC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-5-7-12(8-6-11)13-10-24-15(19-13)20-14(21)9-18-16(22)23-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,22)(H,19,20,21)
InChIKeyXHXSJYRFIPHLPE-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.58
Rot. Bonds4

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

tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 139371491) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID139371491
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nametert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCc1ccc(-c2csc(NC(=O)CNC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-5-7-12(8-6-11)13-10-24-15(19-13)20-14(21)9-18-16(22)23-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,22)(H,19,20,21)
InChIKeyXHXSJYRFIPHLPE-UHFFFAOYSA-N
XLogP3.58
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 139371491) is tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is Cc1ccc(-c2csc(NC(=O)CNC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is XHXSJYRFIPHLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-7-12(8-6-11)13-10-24-15(19-13)20-14(21)9-18-16(22)23-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,18,22)(H,19,20,21).
What are the key properties of tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 3.58, 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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139371491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).