tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate

C16H19ClN4O3S — CID 174824954

IUPACtert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)Nc2c(Cl)cccc2CN)s1
InChIInChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(23)21-14-19-8-11(25-14)13(22)20-12-9(7-18)5-4-6-10(12)17/h4-6,8H,7,18H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyXNCAPTXFESOPQV-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 174824954) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID174824954
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Nametert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)Nc2c(Cl)cccc2CN)s1
InChIInChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(23)21-14-19-8-11(25-14)13(22)20-12-9(7-18)5-4-6-10(12)17/h4-6,8H,7,18H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKeyXNCAPTXFESOPQV-UHFFFAOYSA-N
XLogP3.85
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate (CID 174824954) is tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(=O)Nc2c(Cl)cccc2CN)s1.
What is the InChIKey of tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is XNCAPTXFESOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(23)21-14-19-8-11(25-14)13(22)20-12-9(7-18)5-4-6-10(12)17/h4-6,8H,7,18H2,1-3H3,(H,20,22)(H,19,21,23).
What are the key properties of tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 382.87 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 174824954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).