N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H19FN6OS — CID 140675889

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)C2CCN3C2)cn1
InChIInChI=1S/C23H19FN6OS/c1-13-2-3-14(11-25-13)17-6-7-19-21(26-17)30(16-8-9-29(19)12-16)23(31)28-22-27-18-5-4-15(24)10-20(18)32-22/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31)
InChIKeyHVBVYEHGASMOPM-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.83
Rot. Bonds2

About N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 140675889) has the molecular formula C23H19FN6OS and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID140675889
Molecular FormulaC23H19FN6OS
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)C2CCN3C2)cn1
InChIInChI=1S/C23H19FN6OS/c1-13-2-3-14(11-25-13)17-6-7-19-21(26-17)30(16-8-9-29(19)12-16)23(31)28-22-27-18-5-4-15(24)10-20(18)32-22/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31)
InChIKeyHVBVYEHGASMOPM-UHFFFAOYSA-N
XLogP4.83
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

2-(1,4''-Bipiperidin-1''-yl)-6-(6-fluoropyridin-3-yl)thiazolo[4,5-c]pyridine
CID 45482756
(S)-1-(3-((4-(Piperidin-1-ylmethyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (10)
CID 56942439
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(thiazol-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11721278
2-(1,4''-Bipiperidin-1''-yl)-6-(2-fluoropyridin-3-yl)thiazolo[4,5-c]pyridine
CID 45482680
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-c]pyridin-6-yl)pyridin-2-amine
CID 45482746
N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]-2-pyridinyl]acetamide
CID 45482753
2-(1,4''-Bipiperidin-1''-yl)-6-(2-fluoropyridin-4-yl)thiazolo[4,5-c]pyridine
CID 45482770
US20230303553, Example 19
CID 169073886
US20230303553, Example 28
CID 169073906
US11058688, Example 93
CID 139530491
Rel-3-(1,3-benzothiazol-2-YL)-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-1-propanone
CID 110196793
1-Ethyl-3-[5-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,5-naphthyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 145978950

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 140675889) is N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2nc4ccc(F)cc4s2)C2CCN3C2)cn1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HVBVYEHGASMOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6OS/c1-13-2-3-14(11-25-13)17-6-7-19-21(26-17)30(16-8-9-29(19)12-16)23(31)28-22-27-18-5-4-15(24)10-20(18)32-22/h2-7,10-11,16H,8-9,12H2,1H3,(H,27,28,31).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 140675889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).