N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

C23H27N3O2S3 — CID 2043296

IUPACN-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C23H27N3O2S3/c1-4-10-29-22-25-20(30-14-18(27)24-12-15-8-6-5-7-9-15)19-16-11-23(2,3)28-13-17(16)31-21(19)26-22/h5-9H,4,10-14H2,1-3H3,(H,24,27)
InChIKeyFMKSHFKZOCPKNO-UHFFFAOYSA-N
MW473.69 g/mol
LogP5.45
Rot. Bonds8

About N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide

N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (PubChem CID 2043296) has the molecular formula C23H27N3O2S3 and a molecular weight of 473.69 g/mol. Its IUPAC name is N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
PubChem CID2043296
Molecular FormulaC23H27N3O2S3
Molecular Weight473.69 g/mol
Exact Mass473.13
IUPAC NameN-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
SMILESCCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C23H27N3O2S3/c1-4-10-29-22-25-20(30-14-18(27)24-12-15-8-6-5-7-9-15)19-16-11-23(2,3)28-13-17(16)31-21(19)26-22/h5-9H,4,10-14H2,1-3H3,(H,24,27)
InChIKeyFMKSHFKZOCPKNO-UHFFFAOYSA-N
XLogP5.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide (CID 2043296) is N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
The InChIKey is FMKSHFKZOCPKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S3/c1-4-10-29-22-25-20(30-14-18(27)24-12-15-8-6-5-7-9-15)19-16-11-23(2,3)28-13-17(16)31-21(19)26-22/h5-9H,4,10-14H2,1-3H3,(H,24,27).
What are the key properties of N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide?
N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide has a molecular weight of 473.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2043296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).