N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C20H23N5O3S — CID 20904785

IUPACN-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)N(C)Cc3ccco3)nnc12
InChIInChI=1S/C20H23N5O3S/c1-3-10-24-19(27)18-15(9-12-29-18)25-16(21-22-20(24)25)7-4-8-17(26)23(2)13-14-6-5-11-28-14/h5-6,9,11-12H,3-4,7-8,10,13H2,1-2H3
InChIKeyPULQVNALLGPGQT-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.09
Rot. Bonds8

About N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 20904785) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID20904785
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)N(C)Cc3ccco3)nnc12
InChIInChI=1S/C20H23N5O3S/c1-3-10-24-19(27)18-15(9-12-29-18)25-16(21-22-20(24)25)7-4-8-17(26)23(2)13-14-6-5-11-28-14/h5-6,9,11-12H,3-4,7-8,10,13H2,1-2H3
InChIKeyPULQVNALLGPGQT-UHFFFAOYSA-N
XLogP3.09
TPSA85.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 20904785) is N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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)-N-methyl-4-(7-oxo-8-propyl-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)-N-methyl-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is CCCn1c(=O)c2sccc2n2c(CCCC(=O)N(C)Cc3ccco3)nnc12.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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 PULQVNALLGPGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-10-24-19(27)18-15(9-12-29-18)25-16(21-22-20(24)25)7-4-8-17(26)23(2)13-14-6-5-11-28-14/h5-6,9,11-12H,3-4,7-8,10,13H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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)-N-methyl-4-(7-oxo-8-propyl-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 413.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-4-(7-oxo-8-propyl-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 20904785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).