N-(2-acetamidoethyl)-4-(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)butanamide

C16H20N6O3S — CID 7184644

IUPACN-(2-acetamidoethyl)-4-(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)butanamide
SMILESCC(=O)NCCNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C16H20N6O3S/c1-10(23)17-7-8-18-13(24)5-3-4-12-19-20-16-21(2)15(25)14-11(22(12)16)6-9-26-14/h6,9H,3-5,7-8H2,1-2H3,(H,17,23)(H,18,24)
InChIKeyLBLLXTPVRGZNJX-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.22
Rot. Bonds7

About N-(2-acetamidoethyl)-4-(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)butanamide

N-(2-acetamidoethyl)-4-(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)butanamide (PubChem CID 7184644) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(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)butanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(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)butanamide
PubChem CID7184644
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC NameN-(2-acetamidoethyl)-4-(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)butanamide
SMILESCC(=O)NCCNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C16H20N6O3S/c1-10(23)17-7-8-18-13(24)5-3-4-12-19-20-16-21(2)15(25)14-11(22(12)16)6-9-26-14/h6,9H,3-5,7-8H2,1-2H3,(H,17,23)(H,18,24)
InChIKeyLBLLXTPVRGZNJX-UHFFFAOYSA-N
XLogP0.22
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(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)butanamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(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)butanamide (CID 7184644) is N-(2-acetamidoethyl)-4-(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)butanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(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)butanamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(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)butanamide is CC(=O)NCCNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of N-(2-acetamidoethyl)-4-(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)butanamide?
The InChIKey is LBLLXTPVRGZNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-10(23)17-7-8-18-13(24)5-3-4-12-19-20-16-21(2)15(25)14-11(22(12)16)6-9-26-14/h6,9H,3-5,7-8H2,1-2H3,(H,17,23)(H,18,24).
What are the key properties of N-(2-acetamidoethyl)-4-(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)butanamide?
N-(2-acetamidoethyl)-4-(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)butanamide has a molecular weight of 376.44 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(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)butanamide is sourced from PubChem (CID 7184644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).