N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

C23H20N4O5S2 — CID 50771061

IUPACN-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ncccc32)c(=O)n1CC1CCCO1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N4O5S2/c28-18(25-13-5-6-16-17(9-13)32-12-31-16)11-33-23-26-19-15-4-1-7-24-21(15)34-20(19)22(29)27(23)10-14-3-2-8-30-14/h1,4-7,9,14H,2-3,8,10-12H2,(H,25,28)
InChIKeyWHOXIJFMCISNSL-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.64
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (PubChem CID 50771061) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
PubChem CID50771061
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ncccc32)c(=O)n1CC1CCCO1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N4O5S2/c28-18(25-13-5-6-16-17(9-13)32-12-31-16)11-33-23-26-19-15-4-1-7-24-21(15)34-20(19)22(29)27(23)10-14-3-2-8-30-14/h1,4-7,9,14H,2-3,8,10-12H2,(H,25,28)
InChIKeyWHOXIJFMCISNSL-UHFFFAOYSA-N
XLogP3.64
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770971
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770990
N-(3-chlorophenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071210
N-(4-methylphenyl)-2-[[6-oxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071192
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071287
N-(1,3-benzodioxol-5-yl)-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197397
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071275
N-(3-methylbutyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071258
N-[(4-methylphenyl)methyl]-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071199
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071570
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071263
N,N-dimethyl-4-[[2-[4-oxo-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 55856605

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (CID 50771061) is N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is O=C(CSc1nc2c(sc3ncccc32)c(=O)n1CC1CCCO1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
The InChIKey is WHOXIJFMCISNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c28-18(25-13-5-6-16-17(9-13)32-12-31-16)11-33-23-26-19-15-4-1-7-24-21(15)34-20(19)22(29)27(23)10-14-3-2-8-30-14/h1,4-7,9,14H,2-3,8,10-12H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide has a molecular weight of 496.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 50771061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).