2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide

C27H32N6O3S — CID 3815761

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide
SMILESCCCCCCOc1ccc(OCCn2cc(C=NNC(=O)Cc3nnc(N)s3)c3ccccc32)cc1
InChIInChI=1S/C27H32N6O3S/c1-2-3-4-7-15-35-21-10-12-22(13-11-21)36-16-14-33-19-20(23-8-5-6-9-24(23)33)18-29-30-25(34)17-26-31-32-27(28)37-26/h5-6,8-13,18-19H,2-4,7,14-17H2,1H3,(H2,28,32)(H,30,34)
InChIKeyRCYODCHPMFANSK-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.81
Rot. Bonds14

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide (PubChem CID 3815761) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide
PubChem CID3815761
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide
SMILESCCCCCCOc1ccc(OCCn2cc(C=NNC(=O)Cc3nnc(N)s3)c3ccccc32)cc1
InChIInChI=1S/C27H32N6O3S/c1-2-3-4-7-15-35-21-10-12-22(13-11-21)36-16-14-33-19-20(23-8-5-6-9-24(23)33)18-29-30-25(34)17-26-31-32-27(28)37-26/h5-6,8-13,18-19H,2-4,7,14-17H2,1H3,(H2,28,32)(H,30,34)
InChIKeyRCYODCHPMFANSK-UHFFFAOYSA-N
XLogP4.81
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide (CID 3815761) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide is CCCCCCOc1ccc(OCCn2cc(C=NNC(=O)Cc3nnc(N)s3)c3ccccc32)cc1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide?
The InChIKey is RCYODCHPMFANSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-2-3-4-7-15-35-21-10-12-22(13-11-21)36-16-14-33-19-20(23-8-5-6-9-24(23)33)18-29-30-25(34)17-26-31-32-27(28)37-26/h5-6,8-13,18-19H,2-4,7,14-17H2,1H3,(H2,28,32)(H,30,34).
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide?
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide has a molecular weight of 520.66 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 3815761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).