N-[(2-methoxyphenyl)methyl]-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

C20H21N5O3S — CID 7184630

IUPACN-[(2-methoxyphenyl)methyl]-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
SMILESCOc1ccccc1CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C20H21N5O3S/c1-24-19(27)18-14(10-11-29-18)25-16(22-23-20(24)25)8-5-9-17(26)21-12-13-6-3-4-7-15(13)28-2/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,21,26)
InChIKeyHZYYGBQWVDSCER-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.29
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 7184630) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 CID7184630
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-[(2-methoxyphenyl)methyl]-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
SMILESCOc1ccccc1CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C20H21N5O3S/c1-24-19(27)18-14(10-11-29-18)25-16(22-23-20(24)25)8-5-9-17(26)21-12-13-6-3-4-7-15(13)28-2/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,21,26)
InChIKeyHZYYGBQWVDSCER-UHFFFAOYSA-N
XLogP2.29
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 7184630) is N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 COc1ccccc1CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-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 HZYYGBQWVDSCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-24-19(27)18-14(10-11-29-18)25-16(22-23-20(24)25)8-5-9-17(26)21-12-13-6-3-4-7-15(13)28-2/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,21,26).
What are the key properties of N-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 411.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-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 7184630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).