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

C21H23N5O3S — CID 20904640

IUPAC4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12
InChIInChI=1S/C21H23N5O3S/c1-3-25-20(28)19-16(11-12-30-19)26-17(23-24-21(25)26)5-4-6-18(27)22-13-14-7-9-15(29-2)10-8-14/h7-12H,3-6,13H2,1-2H3,(H,22,27)
InChIKeyNIKMDBMGGPTIHM-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.77
Rot. Bonds8

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

4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 20904640) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID20904640
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12
InChIInChI=1S/C21H23N5O3S/c1-3-25-20(28)19-16(11-12-30-19)26-17(23-24-21(25)26)5-4-6-18(27)22-13-14-7-9-15(29-2)10-8-14/h7-12H,3-6,13H2,1-2H3,(H,22,27)
InChIKeyNIKMDBMGGPTIHM-UHFFFAOYSA-N
XLogP2.77
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(4-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 20904562
N-[(3-methoxyphenyl)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 20904713
2-[(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 18525646
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-ethyl-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 20904635
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 20904665
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761768
N-[(4-fluorophenyl)methyl]-3-(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)propanamide
CID 50761947
N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761797
3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761970
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylphenyl)butanamide
CID 20904633
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[8-(2-methylpropyl)-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 22423985
N-(4-ethylphenyl)-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 20904711

Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide (CID 20904640) is 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide is CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(OC)cc3)nnc12.
What is the InChIKey of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is NIKMDBMGGPTIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-25-20(28)19-16(11-12-30-19)26-17(23-24-21(25)26)5-4-6-18(27)22-13-14-7-9-15(29-2)10-8-14/h7-12H,3-6,13H2,1-2H3,(H,22,27).
What are the key properties of 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide?
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 425.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 20904640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).