N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C27H31N5O2S — CID 55665321

IUPACN-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)c1
InChIInChI=1S/C27H31N5O2S/c1-18-12-19(2)14-20(13-18)31-10-9-29-27(31)35-17-25(33)30-26-23(15-28)22-7-3-4-8-24(22)32(26)16-21-6-5-11-34-21/h9-10,12-14,21H,3-8,11,16-17H2,1-2H3,(H,30,33)
InChIKeyZRYNLANMHMGEFD-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.95
Rot. Bonds7

About N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 55665321) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID55665321
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)c1
InChIInChI=1S/C27H31N5O2S/c1-18-12-19(2)14-20(13-18)31-10-9-29-27(31)35-17-25(33)30-26-23(15-28)22-7-3-4-8-24(22)32(26)16-21-6-5-11-34-21/h9-10,12-14,21H,3-8,11,16-17H2,1-2H3,(H,30,33)
InChIKeyZRYNLANMHMGEFD-UHFFFAOYSA-N
XLogP4.95
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 71895687
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 40968700
2-(4-acetyl-1,4-diazepan-1-yl)-N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]acetamide
CID 78871361
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 41157385
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24523089
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40988482
N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 41105243
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 24634178
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(1-cyclohexyltetrazol-5-yl)sulfanylacetamide
CID 40988486
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17391716
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457474

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 55665321) is N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2c(C#N)c3c(n2CC2CCCO2)CCCC3)c1.
What is the InChIKey of N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is ZRYNLANMHMGEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-12-19(2)14-20(13-18)31-10-9-29-27(31)35-17-25(33)30-26-23(15-28)22-7-3-4-8-24(22)32(26)16-21-6-5-11-34-21/h9-10,12-14,21H,3-8,11,16-17H2,1-2H3,(H,30,33).
What are the key properties of N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?
N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 489.65 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 55665321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).