N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide

C20H16F2N4O3S — CID 167775034

IUPACN-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2nc(C(F)F)sc2c1)N1CCC(n2c(=O)oc3ccccc32)C1
InChIInChI=1S/C20H16F2N4O3S/c21-17(22)18-24-13-6-5-11(9-16(13)30-18)23-19(27)25-8-7-12(10-25)26-14-3-1-2-4-15(14)29-20(26)28/h1-6,9,12,17H,7-8,10H2,(H,23,27)
InChIKeyASDCQGHBYXMWFU-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.62
Rot. Bonds3

About N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide

N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 167775034) has the molecular formula C20H16F2N4O3S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID167775034
Molecular FormulaC20H16F2N4O3S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc2nc(C(F)F)sc2c1)N1CCC(n2c(=O)oc3ccccc32)C1
InChIInChI=1S/C20H16F2N4O3S/c21-17(22)18-24-13-6-5-11(9-16(13)30-18)23-19(27)25-8-7-12(10-25)26-14-3-1-2-4-15(14)29-20(26)28/h1-6,9,12,17H,7-8,10H2,(H,23,27)
InChIKeyASDCQGHBYXMWFU-UHFFFAOYSA-N
XLogP4.62
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide (CID 167775034) is N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide is O=C(Nc1ccc2nc(C(F)F)sc2c1)N1CCC(n2c(=O)oc3ccccc32)C1.
What is the InChIKey of N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is ASDCQGHBYXMWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3S/c21-17(22)18-24-13-6-5-11(9-16(13)30-18)23-19(27)25-8-7-12(10-25)26-14-3-1-2-4-15(14)29-20(26)28/h1-6,9,12,17H,7-8,10H2,(H,23,27).
What are the key properties of N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide?
N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 430.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-1,3-benzothiazol-6-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167775034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).