N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide

C20H14ClFN4O3S — CID 1143382

IUPACN-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
SMILESCc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(F)c(Cl)c4)nnc12)OCO3
InChIInChI=1S/C20H14ClFN4O3S/c1-10-4-11-5-16-17(29-9-28-16)7-15(11)26-19(10)24-25-20(26)30-8-18(27)23-12-2-3-14(22)13(21)6-12/h2-7H,8-9H2,1H3,(H,23,27)
InChIKeyRIDRIUYNIMVWNJ-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.44
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide (PubChem CID 1143382) has the molecular formula C20H14ClFN4O3S and a molecular weight of 444.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
PubChem CID1143382
Molecular FormulaC20H14ClFN4O3S
Molecular Weight444.88 g/mol
Exact Mass444.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
SMILESCc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(F)c(Cl)c4)nnc12)OCO3
InChIInChI=1S/C20H14ClFN4O3S/c1-10-4-11-5-16-17(29-9-28-16)7-15(11)26-19(10)24-25-20(26)30-8-18(27)23-12-2-3-14(22)13(21)6-12/h2-7H,8-9H2,1H3,(H,23,27)
InChIKeyRIDRIUYNIMVWNJ-UHFFFAOYSA-N
XLogP4.44
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]-N-phenylacetamide
CID 1135814
N-(2-bromophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide
CID 1143381
N'-acetyl-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetohydrazide
CID 1143383
N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 1135846
ethyl 2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetate
CID 1135876
N-(2-ethoxyphenyl)-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
CID 1135821
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 1179303
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone
CID 3190044
N-(1,3-benzodioxol-5-yl)-2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226406
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093241
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126353331

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide (CID 1143382) is N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide is Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(F)c(Cl)c4)nnc12)OCO3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
The InChIKey is RIDRIUYNIMVWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S/c1-10-4-11-5-16-17(29-9-28-16)7-15(11)26-19(10)24-25-20(26)30-8-18(27)23-12-2-3-14(22)13(21)6-12/h2-7H,8-9H2,1H3,(H,23,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide has a molecular weight of 444.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).