N-(furan-2-ylmethyl)-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

C17H17N5O3S — CID 20904542

IUPACN-(furan-2-ylmethyl)-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
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12
InChIInChI=1S/C17H17N5O3S/c1-21-16(24)15-12(7-9-26-15)22-13(19-20-17(21)22)5-2-6-14(23)18-10-11-4-3-8-25-11/h3-4,7-9H,2,5-6,10H2,1H3,(H,18,23)
InChIKeyPKBOELPZASSSKM-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.87
Rot. Bonds6

About N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 20904542) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 CID20904542
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-(furan-2-ylmethyl)-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
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12
InChIInChI=1S/C17H17N5O3S/c1-21-16(24)15-12(7-9-26-15)22-13(19-20-17(21)22)5-2-6-14(23)18-10-11-4-3-8-25-11/h3-4,7-9H,2,5-6,10H2,1H3,(H,18,23)
InChIKeyPKBOELPZASSSKM-UHFFFAOYSA-N
XLogP1.87
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 20904542) is N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccco3)nnc12.
What is the InChIKey of N-(furan-2-ylmethyl)-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 PKBOELPZASSSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-21-16(24)15-12(7-9-26-15)22-13(19-20-17(21)22)5-2-6-14(23)18-10-11-4-3-8-25-11/h3-4,7-9H,2,5-6,10H2,1H3,(H,18,23).
What are the key properties of N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 371.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-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 20904542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).