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

C38H57ClN4O3S — CID 142537803

IUPAC22-(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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1CCCCC(C)C(C)S(=O)NC3=O.CN1CCN(C)CC1
InChIInChI=1S/C32H43ClN2O3S.C6H14N2/c1-4-7-24-16-28(33)13-14-29(24)27-19-35-18-26-11-10-23(26)9-6-5-8-21(2)22(3)39(37)34-32(36)25-12-15-31(38-20-27)30(35)17-25;1-7-3-5-8(2)6-4-7/h12-17,21-23,26-27H,4-11,18-20H2,1-3H3,(H,34,36);3-6H2,1-2H3
InChIKeyZUBSDGIVWNOQKC-UHFFFAOYSA-N
MW685.42 g/mol
LogP7.16
Rot. Bonds3

About 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

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 (PubChem CID 142537803) has the molecular formula C38H57ClN4O3S and a molecular weight of 685.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-(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
PubChem CID142537803
Molecular FormulaC38H57ClN4O3S
Molecular Weight685.42 g/mol
Exact Mass684.38
IUPAC Name22-(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
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1CCCCC(C)C(C)S(=O)NC3=O.CN1CCN(C)CC1
InChIInChI=1S/C32H43ClN2O3S.C6H14N2/c1-4-7-24-16-28(33)13-14-29(24)27-19-35-18-26-11-10-23(26)9-6-5-8-21(2)22(3)39(37)34-32(36)25-12-15-31(38-20-27)30(35)17-25;1-7-3-5-8(2)6-4-7/h12-17,21-23,26-27H,4-11,18-20H2,1-3H3,(H,34,36);3-6H2,1-2H3
InChIKeyZUBSDGIVWNOQKC-UHFFFAOYSA-N
XLogP7.16
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.42
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-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 142537635
20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
CID 142532626
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)-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-[(1R)-1-hydroxyethyl]-6,11,12-trimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatricyclo[14.7.2.019,24]pentacosa-16(25),17,19(24)-trien-15-one;ethane
CID 142537644
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-methylacetamide
CID 142443242
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)-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
(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
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-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 142444874
(8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one;formaldehyde
CID 142444502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1CCCCC(C)C(C)S(=O)NC3=O.CN1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is ZUBSDGIVWNOQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O3S.C6H14N2/c1-4-7-24-16-28(33)13-14-29(24)27-19-35-18-26-11-10-23(26)9-6-5-8-21(2)22(3)39(37)34-32(36)25-12-15-31(38-20-27)30(35)17-25;1-7-3-5-8(2)6-4-7/h12-17,21-23,26-27H,4-11,18-20H2,1-3H3,(H,34,36);3-6H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 685.42 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).