1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate

C16H18ClN3O2S2 — CID 59291514

IUPAC1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1ccc(Cl)s1)OCC1CN2CCC1CC2
InChIInChI=1S/C16H18ClN3O2S2/c17-13-2-1-12(24-13)14-15(18-9-23-14)19-16(21)22-8-11-7-20-5-3-10(11)4-6-20/h1-2,9-11H,3-8H2,(H,19,21)
InChIKeyFIVLGMVDELUBHC-UHFFFAOYSA-N
MW383.93 g/mol
LogP4.42
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate

1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate (PubChem CID 59291514) has the molecular formula C16H18ClN3O2S2 and a molecular weight of 383.93 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate
PubChem CID59291514
Molecular FormulaC16H18ClN3O2S2
Molecular Weight383.93 g/mol
Exact Mass383.05
IUPAC Name1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate
SMILESO=C(Nc1ncsc1-c1ccc(Cl)s1)OCC1CN2CCC1CC2
InChIInChI=1S/C16H18ClN3O2S2/c17-13-2-1-12(24-13)14-15(18-9-23-14)19-16(21)22-8-11-7-20-5-3-10(11)4-6-20/h1-2,9-11H,3-8H2,(H,19,21)
InChIKeyFIVLGMVDELUBHC-UHFFFAOYSA-N
XLogP4.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate (CID 59291514) is 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate is O=C(Nc1ncsc1-c1ccc(Cl)s1)OCC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate?
The InChIKey is FIVLGMVDELUBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S2/c17-13-2-1-12(24-13)14-15(18-9-23-14)19-16(21)22-8-11-7-20-5-3-10(11)4-6-20/h1-2,9-11H,3-8H2,(H,19,21).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate has a molecular weight of 383.93 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ylmethyl N-[5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59291514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).