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

C14H20N4O2S — CID 114704896

IUPACtert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate
SMILESCc1csc(Cn2cncc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N4O2S/c1-10-8-21-12(17-10)7-18-9-15-5-11(18)6-16-13(19)20-14(2,3)4/h5,8-9H,6-7H2,1-4H3,(H,16,19)
InChIKeyTYECSRWQDMDIGJ-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.72
Rot. Bonds4

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

tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate (PubChem CID 114704896) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate
PubChem CID114704896
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nametert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate
SMILESCc1csc(Cn2cncc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N4O2S/c1-10-8-21-12(17-10)7-18-9-15-5-11(18)6-16-13(19)20-14(2,3)4/h5,8-9H,6-7H2,1-4H3,(H,16,19)
InChIKeyTYECSRWQDMDIGJ-UHFFFAOYSA-N
XLogP2.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate (CID 114704896) is tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate is Cc1csc(Cn2cncc2CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate?
The InChIKey is TYECSRWQDMDIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10-8-21-12(17-10)7-18-9-15-5-11(18)6-16-13(19)20-14(2,3)4/h5,8-9H,6-7H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate has a molecular weight of 308.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114704896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).