N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide

C26H25Cl2N5O2S2 — CID 4872317

IUPACN-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)Nc5ccc(Cl)cc5Cl)ncnc4c23)CO1
InChIInChI=1S/C26H25Cl2N5O2S2/c1-26(2)10-15-16(11-35-26)23(33-7-3-4-8-33)32-24-20(15)21-22(37-24)25(30-13-29-21)36-12-19(34)31-18-6-5-14(27)9-17(18)28/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3,(H,31,34)
InChIKeyVXVPMYACADKIAI-UHFFFAOYSA-N
MW574.56 g/mol
LogP6.73
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide

N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide (PubChem CID 4872317) has the molecular formula C26H25Cl2N5O2S2 and a molecular weight of 574.56 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
PubChem CID4872317
Molecular FormulaC26H25Cl2N5O2S2
Molecular Weight574.56 g/mol
Exact Mass573.08
IUPAC NameN-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)Nc5ccc(Cl)cc5Cl)ncnc4c23)CO1
InChIInChI=1S/C26H25Cl2N5O2S2/c1-26(2)10-15-16(11-35-26)23(33-7-3-4-8-33)32-24-20(15)21-22(37-24)25(30-13-29-21)36-12-19(34)31-18-6-5-14(27)9-17(18)28/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3,(H,31,34)
InChIKeyVXVPMYACADKIAI-UHFFFAOYSA-N
XLogP6.73
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide (CID 4872317) is N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide is CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(SCC(=O)Nc5ccc(Cl)cc5Cl)ncnc4c23)CO1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
The InChIKey is VXVPMYACADKIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2S2/c1-26(2)10-15-16(11-35-26)23(33-7-3-4-8-33)32-24-20(15)21-22(37-24)25(30-13-29-21)36-12-19(34)31-18-6-5-14(27)9-17(18)28/h5-6,9,13H,3-4,7-8,10-12H2,1-2H3,(H,31,34).
What are the key properties of N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide has a molecular weight of 574.56 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 4872317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).