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

C16H15N5O4S — CID 1143383

IUPACN'-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
SMILESCC(=O)NNC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCO4
InChIInChI=1S/C16H15N5O4S/c1-8-3-10-4-12-13(25-7-24-12)5-11(10)21-15(8)19-20-16(21)26-6-14(23)18-17-9(2)22/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,23)
InChIKeySZGZDKHSVFUDEH-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.18
Rot. Bonds3

About 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

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 (PubChem CID 1143383) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-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
PubChem CID1143383
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC NameN'-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
SMILESCC(=O)NNC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCO4
InChIInChI=1S/C16H15N5O4S/c1-8-3-10-4-12-13(25-7-24-12)5-11(10)21-15(8)19-20-16(21)26-6-14(23)18-17-9(2)22/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,23)
InChIKeySZGZDKHSVFUDEH-UHFFFAOYSA-N
XLogP1.18
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1374106
N'-acetyl-2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1135778
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-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-(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
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
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-(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-[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
N-(2,4-dimethoxyphenyl)-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 3190021
1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374089
N'-acetyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetohydrazide
CID 7940292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NNC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCO4.
What is the InChIKey of 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?
The InChIKey is SZGZDKHSVFUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-8-3-10-4-12-13(25-7-24-12)5-11(10)21-15(8)19-20-16(21)26-6-14(23)18-17-9(2)22/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,23).
What are the key properties of 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?
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 has a molecular weight of 373.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1143383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).