tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate

C20H24N4O3S2 — CID 130358323

IUPACtert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
SMILESCOc1cc(Sc2cnc(CNC(=O)OC(C)(C)C)s2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C20H24N4O3S2/c1-20(2,3)27-19(25)22-10-17-21-11-18(29-17)28-16-7-13(6-15(8-16)26-5)14-9-23-24(4)12-14/h6-9,11-12H,10H2,1-5H3,(H,22,25)
InChIKeyRPDLVEZFMGWUSE-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 130358323) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID130358323
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Nametert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
SMILESCOc1cc(Sc2cnc(CNC(=O)OC(C)(C)C)s2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C20H24N4O3S2/c1-20(2,3)27-19(25)22-10-17-21-11-18(29-17)28-16-7-13(6-15(8-16)26-5)14-9-23-24(4)12-14/h6-9,11-12H,10H2,1-5H3,(H,22,25)
InChIKeyRPDLVEZFMGWUSE-UHFFFAOYSA-N
XLogP4.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate (CID 130358323) is tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate is COc1cc(Sc2cnc(CNC(=O)OC(C)(C)C)s2)cc(-c2cnn(C)c2)c1.
What is the InChIKey of tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is RPDLVEZFMGWUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-20(2,3)27-19(25)22-10-17-21-11-18(29-17)28-16-7-13(6-15(8-16)26-5)14-9-23-24(4)12-14/h6-9,11-12H,10H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 130358323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).