N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23FN6OS2 — CID 40856798

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1
InChIInChI=1S/C23H23FN6OS2/c1-14-5-2-3-7-18(14)30-21(15-6-4-10-25-12-15)28-29-23(30)32-13-20(31)27-22-26-17-9-8-16(24)11-19(17)33-22/h4,6,8-12,14,18H,2-3,5,7,13H2,1H3,(H,26,27,31)/t14-,18-/m1/s1
InChIKeyHOOBACOBBTVORA-RDTXWAMCSA-N
MW482.61 g/mol
LogP5.57
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40856798) has the molecular formula C23H23FN6OS2 and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40856798
Molecular FormulaC23H23FN6OS2
Molecular Weight482.61 g/mol
Exact Mass482.14
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1
InChIInChI=1S/C23H23FN6OS2/c1-14-5-2-3-7-18(14)30-21(15-6-4-10-25-12-15)28-29-23(30)32-13-20(31)27-22-26-17-9-8-16(24)11-19(17)33-22/h4,6,8-12,14,18H,2-3,5,7,13H2,1H3,(H,26,27,31)/t14-,18-/m1/s1
InChIKeyHOOBACOBBTVORA-RDTXWAMCSA-N
XLogP5.57
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592124
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449
N-(2-chloro-4-methylphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2084898
N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40940359
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2471679
N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150204
N-(5-chloro-2-cyanophenyl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41183710
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4683830
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8916855

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40856798) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1cccnc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HOOBACOBBTVORA-RDTXWAMCSA-N. The full InChI is InChI=1S/C23H23FN6OS2/c1-14-5-2-3-7-18(14)30-21(15-6-4-10-25-12-15)28-29-23(30)32-13-20(31)27-22-26-17-9-8-16(24)11-19(17)33-22/h4,6,8-12,14,18H,2-3,5,7,13H2,1H3,(H,26,27,31)/t14-,18-/m1/s1.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40856798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).