2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide

C35H48ClN3O4S — CID 142443242

IUPAC2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CC(=O)NC)CCCC(C)C(C)S(=O)NC3=O
InChIInChI=1S/C35H48ClN3O4S/c1-5-7-24-16-29(36)12-14-31(24)28-20-39-19-27-10-13-30(27)25(18-34(40)37-4)9-6-8-22(2)23(3)44(42)38-35(41)26-11-15-33(43-21-28)32(39)17-26/h11-12,14-17,22-23,25,27-28,30H,5-10,13,18-21H2,1-4H3,(H,37,40)(H,38,41)
InChIKeyFXSCSMFWHXSGHL-UHFFFAOYSA-N
MW642.31 g/mol
LogP6.66
Rot. Bonds5

About 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide

2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide (PubChem CID 142443242) has the molecular formula C35H48ClN3O4S and a molecular weight of 642.31 g/mol. Its IUPAC name is 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide
PubChem CID142443242
Molecular FormulaC35H48ClN3O4S
Molecular Weight642.31 g/mol
Exact Mass641.31
IUPAC Name2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CC(=O)NC)CCCC(C)C(C)S(=O)NC3=O
InChIInChI=1S/C35H48ClN3O4S/c1-5-7-24-16-29(36)12-14-31(24)28-20-39-19-27-10-13-30(27)25(18-34(40)37-4)9-6-8-22(2)23(3)44(42)38-35(41)26-11-15-33(43-21-28)32(39)17-26/h11-12,14-17,22-23,25,27-28,30H,5-10,13,18-21H2,1-4H3,(H,37,40)(H,38,41)
InChIKeyFXSCSMFWHXSGHL-UHFFFAOYSA-N
XLogP6.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.31
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide 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

2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N,N-dimethylacetamide
CID 142444509
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide
CID 142444295
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-7-(morpholin-4-ylmethyl)-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;methanol
CID 142442925
22-(4-chloro-2-propylphenyl)-7-[(2E)-2-hydroxyimino-2-(4-methylpiperazin-1-yl)ethyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142444359
22-(4-chloro-2-propylphenyl)-7-[[2-(dimethylamino)-3-hydroxypropoxy]methyl]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;methanol
CID 142532492
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;1,4-dimethylpiperazine
CID 142537803
22-(4-chloro-2-propylphenyl)-7-(1,3-dioxan-2-yl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;3-fluoroazetidine
CID 142532943
2-[[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]methyl-[2-[2-methoxyethyl(methyl)amino]ethyl]amino]acetaldehyde;methoxymethane
CID 142444891
22-(4-chloro-2-propylphenyl)-7-(hydroxymethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142537600
(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
CID 142442940
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-7-[(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142537666
22-(4-chloro-2-propylphenyl)-7-[2-(dimethylamino)-3-hydroxypropoxy]-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142443654

Frequently Asked Questions

What is the IUPAC name of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide?
The IUPAC name of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide (CID 142443242) is 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide.
What is the SMILES notation for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide?
The canonical SMILES for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CC(=O)NC)CCCC(C)C(C)S(=O)NC3=O.
What is the InChIKey of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide?
The InChIKey is FXSCSMFWHXSGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN3O4S/c1-5-7-24-16-29(36)12-14-31(24)28-20-39-19-27-10-13-30(27)25(18-34(40)37-4)9-6-8-22(2)23(3)44(42)38-35(41)26-11-15-33(43-21-28)32(39)17-26/h11-12,14-17,22-23,25,27-28,30H,5-10,13,18-21H2,1-4H3,(H,37,40)(H,38,41).
What are the key properties of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide?
2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide has a molecular weight of 642.31 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N-methylacetamide is sourced from PubChem (CID 142443242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).