N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

C16H13F2N5O4S — CID 72721612

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(N2CCOCC2)n1
InChIInChI=1S/C16H13F2N5O4S/c17-16(18)26-11-5-8-9(6-12(11)27-16)20-14(19-8)22-13(24)10-7-28-15(21-10)23-1-3-25-4-2-23/h5-7H,1-4H2,(H2,19,20,22,24)
InChIKeyWKYFEERLSUACHG-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.43
Rot. Bonds3

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 72721612) has the molecular formula C16H13F2N5O4S and a molecular weight of 409.37 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID72721612
Molecular FormulaC16H13F2N5O4S
Molecular Weight409.37 g/mol
Exact Mass409.07
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(N2CCOCC2)n1
InChIInChI=1S/C16H13F2N5O4S/c17-16(18)26-11-5-8-9(6-12(11)27-16)20-14(19-8)22-13(24)10-7-28-15(21-10)23-1-3-25-4-2-23/h5-7H,1-4H2,(H2,19,20,22,24)
InChIKeyWKYFEERLSUACHG-UHFFFAOYSA-N
XLogP2.43
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (CID 72721612) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(N2CCOCC2)n1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is WKYFEERLSUACHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O4S/c17-16(18)26-11-5-8-9(6-12(11)27-16)20-14(19-8)22-13(24)10-7-28-15(21-10)23-1-3-25-4-2-23/h5-7H,1-4H2,(H2,19,20,22,24).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72721612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).