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

C23H27N5O4S — CID 20904610

IUPACN-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
SMILESCOCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12
InChIInChI=1S/C23H27N5O4S/c1-31-13-4-12-27-22(30)21-18(11-14-33-21)28-19(25-26-23(27)28)5-3-6-20(29)24-15-16-7-9-17(32-2)10-8-16/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,29)
InChIKeySJPVSMAXGXPUIK-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.79
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 20904610) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 CID20904610
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
SMILESCOCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12
InChIInChI=1S/C23H27N5O4S/c1-31-13-4-12-27-22(30)21-18(11-14-33-21)28-19(25-26-23(27)28)5-3-6-20(29)24-15-16-7-9-17(32-2)10-8-16/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,29)
InChIKeySJPVSMAXGXPUIK-UHFFFAOYSA-N
XLogP2.79
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 20904610) is N-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 COCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 SJPVSMAXGXPUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-31-13-4-12-27-22(30)21-18(11-14-33-21)28-19(25-26-23(27)28)5-3-6-20(29)24-15-16-7-9-17(32-2)10-8-16/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 469.57 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[8-(3-methoxypropyl)-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 20904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).