tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate

C13H17ClN4O2S — CID 138687590

IUPACtert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate
SMILESCn1ccc(N(Cc2cnc(Cl)s2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17ClN4O2S/c1-13(2,3)20-12(19)18(10-5-6-17(4)16-10)8-9-7-15-11(14)21-9/h5-7H,8H2,1-4H3
InChIKeyUKAPFJBVLQLDAE-UHFFFAOYSA-N
MW328.83 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate

tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate (PubChem CID 138687590) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate
PubChem CID138687590
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Nametert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate
SMILESCn1ccc(N(Cc2cnc(Cl)s2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17ClN4O2S/c1-13(2,3)20-12(19)18(10-5-6-17(4)16-10)8-9-7-15-11(14)21-9/h5-7H,8H2,1-4H3
InChIKeyUKAPFJBVLQLDAE-UHFFFAOYSA-N
XLogP3.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate (CID 138687590) is tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate is Cn1ccc(N(Cc2cnc(Cl)s2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate?
The InChIKey is UKAPFJBVLQLDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-13(2,3)20-12(19)18(10-5-6-17(4)16-10)8-9-7-15-11(14)21-9/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate?
tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate has a molecular weight of 328.83 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(1-methylpyrazol-3-yl)carbamate is sourced from PubChem (CID 138687590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).