2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate

C22H21FN4O3S — CID 15300979

IUPAC2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncsc2c1)OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H21FN4O3S/c23-15-1-3-17-19(11-15)30-26-21(17)14-5-7-27(8-6-14)9-10-29-22(28)25-16-2-4-18-20(12-16)31-13-24-18/h1-4,11-14H,5-10H2,(H,25,28)
InChIKeyBTBJXOBAZNUVMO-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.00
Rot. Bonds5

About 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate

2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate (PubChem CID 15300979) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate.

Molecular Properties

Compound Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate
PubChem CID15300979
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate
SMILESO=C(Nc1ccc2ncsc2c1)OCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H21FN4O3S/c23-15-1-3-17-19(11-15)30-26-21(17)14-5-7-27(8-6-14)9-10-29-22(28)25-16-2-4-18-20(12-16)31-13-24-18/h1-4,11-14H,5-10H2,(H,25,28)
InChIKeyBTBJXOBAZNUVMO-UHFFFAOYSA-N
XLogP5.00
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
The IUPAC name of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate (CID 15300979) is 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate.
What is the SMILES notation for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
The canonical SMILES for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate is O=C(Nc1ccc2ncsc2c1)OCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
The InChIKey is BTBJXOBAZNUVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-15-1-3-17-19(11-15)30-26-21(17)14-5-7-27(8-6-14)9-10-29-22(28)25-16-2-4-18-20(12-16)31-13-24-18/h1-4,11-14H,5-10H2,(H,25,28).
What are the key properties of 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate?
2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate has a molecular weight of 440.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-6-yl)carbamate is sourced from PubChem (CID 15300979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).