N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide

C26H28N4O2S2 — CID 23973770

IUPACN-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
InChIInChI=1S/C26H28N4O2S2/c1-14(2)12-19-16-8-7-9-17(16)21-22-23(34-25(21)30-19)26(28-13-27-22)33-15(3)24(31)29-18-10-5-6-11-20(18)32-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,29,31)
InChIKeyRUMMXQMYRJLZPU-UHFFFAOYSA-N
MW492.67 g/mol
LogP6.05
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide

N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide (PubChem CID 23973770) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide
PubChem CID23973770
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC NameN-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
InChIInChI=1S/C26H28N4O2S2/c1-14(2)12-19-16-8-7-9-17(16)21-22-23(34-25(21)30-19)26(28-13-27-22)33-15(3)24(31)29-18-10-5-6-11-20(18)32-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,29,31)
InChIKeyRUMMXQMYRJLZPU-UHFFFAOYSA-N
XLogP6.05
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(2-methoxyphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 2633299
[4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone
CID 4903859
N-(4-methoxyphenyl)-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propanamide
CID 3704423
12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
CID 929851
N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 7583656
(2S)-N-(2-methoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680455
(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one
CID 1389763
2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium
CID 7679184
(2S)-N-(2-ethoxyphenyl)-2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]propanamide
CID 42353238
N-(2-methoxyphenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46626836
N-(2-ethoxyphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanamide
CID 51280481
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide (CID 23973770) is N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide is COc1ccccc1NC(=O)C(C)Sc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide?
The InChIKey is RUMMXQMYRJLZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-14(2)12-19-16-8-7-9-17(16)21-22-23(34-25(21)30-19)26(28-13-27-22)33-15(3)24(31)29-18-10-5-6-11-20(18)32-4/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,29,31).
What are the key properties of N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide?
N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide has a molecular weight of 492.67 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]sulfanyl]propanamide is sourced from PubChem (CID 23973770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).