N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

C18H17N5O2S — CID 15988284

IUPACN-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIInChI=1S/C18H17N5O2S/c1-22-17(25)16-13(9-10-26-16)23-14(20-21-18(22)23)7-8-15(24)19-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,24)
InChIKeyQNVCKQLVCVHXIR-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.89
Rot. Bonds5

About N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 15988284) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID15988284
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC NameN-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIInChI=1S/C18H17N5O2S/c1-22-17(25)16-13(9-10-26-16)23-14(20-21-18(22)23)7-8-15(24)19-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,24)
InChIKeyQNVCKQLVCVHXIR-UHFFFAOYSA-N
XLogP1.89
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 15988284) is N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12.
What is the InChIKey of N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is QNVCKQLVCVHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-22-17(25)16-13(9-10-26-16)23-14(20-21-18(22)23)7-8-15(24)19-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,19,24).
What are the key properties of N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 367.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 15988284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).