N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide

C18H15N5O3S2 — CID 1468384

IUPACN-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
SMILESCc1sc2ncn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1C
InChIInChI=1S/C18H15N5O3S2/c1-9-10(2)28-17-15(9)16-21-22-18(23(16)7-19-17)27-6-14(24)20-11-3-4-12-13(5-11)26-8-25-12/h3-5,7H,6,8H2,1-2H3,(H,20,24)
InChIKeyAQROOAALHZCTKG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.42
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide (PubChem CID 1468384) has the molecular formula C18H15N5O3S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
PubChem CID1468384
Molecular FormulaC18H15N5O3S2
Molecular Weight413.48 g/mol
Exact Mass413.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
SMILESCc1sc2ncn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1C
InChIInChI=1S/C18H15N5O3S2/c1-9-10(2)28-17-15(9)16-21-22-18(23(16)7-19-17)27-6-14(24)20-11-3-4-12-13(5-11)26-8-25-12/h3-5,7H,6,8H2,1-2H3,(H,20,24)
InChIKeyAQROOAALHZCTKG-UHFFFAOYSA-N
XLogP3.42
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1468385
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1468388
N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1170318
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1130243
N-(2,5-dimethoxyphenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1170328
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1077883
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3193220
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3193216
N-(4-bromo-3-methylphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 22425657
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3167624
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206502

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide (CID 1468384) is N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide is Cc1sc2ncn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The InChIKey is AQROOAALHZCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S2/c1-9-10(2)28-17-15(9)16-21-22-18(23(16)7-19-17)27-6-14(24)20-11-3-4-12-13(5-11)26-8-25-12/h3-5,7H,6,8H2,1-2H3,(H,20,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 1468384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).