N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25N5O3S — CID 40940359

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIInChI=1S/C23H25N5O3S/c1-15-5-2-3-7-18(15)28-22(16-6-4-10-24-12-16)26-27-23(28)32-13-21(29)25-17-8-9-19-20(11-17)31-14-30-19/h4,6,8-12,15,18H,2-3,5,7,13-14H2,1H3,(H,25,29)/t15-,18-/m0/s1
InChIKeyKKDLWZAUDYHWFG-YJBOKZPZSA-N
MW451.55 g/mol
LogP4.55
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40940359) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40940359
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIInChI=1S/C23H25N5O3S/c1-15-5-2-3-7-18(15)28-22(16-6-4-10-24-12-16)26-27-23(28)32-13-21(29)25-17-8-9-19-20(11-17)31-14-30-19/h4,6,8-12,15,18H,2-3,5,7,13-14H2,1H3,(H,25,29)/t15-,18-/m0/s1
InChIKeyKKDLWZAUDYHWFG-YJBOKZPZSA-N
XLogP4.55
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2612914
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-(1,3-benzodioxol-5-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2435094
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-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27766294
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
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
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-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916046
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3262060

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KKDLWZAUDYHWFG-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-15-5-2-3-7-18(15)28-22(16-6-4-10-24-12-16)26-27-23(28)32-13-21(29)25-17-8-9-19-20(11-17)31-14-30-19/h4,6,8-12,15,18H,2-3,5,7,13-14H2,1H3,(H,25,29)/t15-,18-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40940359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).