N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide

C27H20F3N5O6S — CID 178008861

IUPACN-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc2nc(N3C4COCC3C4)sc2c1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)cn1)OC(F)(F)O2
InChIInChI=1S/C27H20F3N5O6S/c1-38-18-4-3-16-23(42-26(33-16)35-13-6-14(35)11-39-10-13)22(18)25(37)32-17-8-20-19(40-27(29,30)41-20)7-15(17)24(36)34-21-5-2-12(28)9-31-21/h2-5,7-9,13-14H,6,10-11H2,1H3,(H,32,37)(H,31,34,36)
InChIKeyWXZMXMJGUALQBZ-UHFFFAOYSA-N
MW599.55 g/mol
LogP4.64
Rot. Bonds6

About N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide

N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide (PubChem CID 178008861) has the molecular formula C27H20F3N5O6S and a molecular weight of 599.55 g/mol. Its IUPAC name is N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide
PubChem CID178008861
Molecular FormulaC27H20F3N5O6S
Molecular Weight599.55 g/mol
Exact Mass599.11
IUPAC NameN-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc2nc(N3C4COCC3C4)sc2c1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)cn1)OC(F)(F)O2
InChIInChI=1S/C27H20F3N5O6S/c1-38-18-4-3-16-23(42-26(33-16)35-13-6-14(35)11-39-10-13)22(18)25(37)32-17-8-20-19(40-27(29,30)41-20)7-15(17)24(36)34-21-5-2-12(28)9-31-21/h2-5,7-9,13-14H,6,10-11H2,1H3,(H,32,37)(H,31,34,36)
InChIKeyWXZMXMJGUALQBZ-UHFFFAOYSA-N
XLogP4.64
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide with MolForge

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Related Compounds

2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
CID 178008813
N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane
CID 177139420
2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008845
2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide
CID 177031583
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
CID 168943166
methyl 2-fluoro-6-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoate
CID 177139361
N-(5-fluoro-2-pyridinyl)-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide
CID 147934206
N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-chlorobenzamide;N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide;N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide;2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide
CID 158845678
2-amino-N-[2,2-difluoro-6-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,3-benzodioxol-5-yl]-4-methoxypyridine-3-carboxamide;cyclohexane;methyl formate
CID 178008816
2-chloro-5-fluoro-N-(5-fluoro-2-pyridinyl)pyridine-3-carboxamide
CID 103893264
N-(5-fluoro-2-pyridinyl)-4-(methylamino)pyridine-3-carboxamide
CID 81245310

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide (CID 178008861) is N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide is COc1ccc2nc(N3C4COCC3C4)sc2c1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc(F)cn1)OC(F)(F)O2.
What is the InChIKey of N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide?
The InChIKey is WXZMXMJGUALQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O6S/c1-38-18-4-3-16-23(42-26(33-16)35-13-6-14(35)11-39-10-13)22(18)25(37)32-17-8-20-19(40-27(29,30)41-20)7-15(17)24(36)34-21-5-2-12(28)9-31-21/h2-5,7-9,13-14H,6,10-11H2,1H3,(H,32,37)(H,31,34,36).
What are the key properties of N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide?
N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide has a molecular weight of 599.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-6-[(5-fluoro-2-pyridinyl)carbamoyl]-1,3-benzodioxol-5-yl]-6-methoxy-2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 178008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).