N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide

C18H24N6OS — CID 123261624

IUPACN-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide
SMILES[H]/N=C(\CCCCc1nnc(N)s1)CC/C(N)=N\C(=O)Cc1ccccc1
InChIInChI=1S/C18H24N6OS/c19-14(8-4-5-9-17-23-24-18(21)26-17)10-11-15(20)22-16(25)12-13-6-2-1-3-7-13/h1-3,6-7,19H,4-5,8-12H2,(H2,21,24)(H2,20,22,25)/b19-14+
InChIKeyXCXSFLROXPYNHA-XMHGGMMESA-N
MW372.50 g/mol
LogP2.76
Rot. Bonds10

About N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide

N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide (PubChem CID 123261624) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide
PubChem CID123261624
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC NameN-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide
SMILES[H]/N=C(\CCCCc1nnc(N)s1)CC/C(N)=N\C(=O)Cc1ccccc1
InChIInChI=1S/C18H24N6OS/c19-14(8-4-5-9-17-23-24-18(21)26-17)10-11-15(20)22-16(25)12-13-6-2-1-3-7-13/h1-3,6-7,19H,4-5,8-12H2,(H2,21,24)(H2,20,22,25)/b19-14+
InChIKeyXCXSFLROXPYNHA-XMHGGMMESA-N
XLogP2.76
TPSA131.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123993773
N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 91808710
cis-[N'-(2-phenylacetyl)carbamimidoyl] (1S,3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboximidothioate
CID 139460797
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]benzamide
CID 46785995
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-(diaminomethylidene)-5-phenylpentanamide
CID 56974578
5-(5-iminopentyl)-1,3,4-thiadiazol-2-amine
CID 123312325
2-amino-2-(2-phenylethanimidoyl)iminoacetic acid
CID 174082835
2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163921152
(E)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 91790359
[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 123408611
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide?
The IUPAC name of N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide (CID 123261624) is N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide.
What is the SMILES notation for N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide?
The canonical SMILES for N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide is [H]/N=C(\CCCCc1nnc(N)s1)CC/C(N)=N\C(=O)Cc1ccccc1.
What is the InChIKey of N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide?
The InChIKey is XCXSFLROXPYNHA-XMHGGMMESA-N. The full InChI is InChI=1S/C18H24N6OS/c19-14(8-4-5-9-17-23-24-18(21)26-17)10-11-15(20)22-16(25)12-13-6-2-1-3-7-13/h1-3,6-7,19H,4-5,8-12H2,(H2,21,24)(H2,20,22,25)/b19-14+.
What are the key properties of N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide?
N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide has a molecular weight of 372.50 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-8-(5-amino-1,3,4-thiadiazol-2-yl)-4-iminooctylidene]-2-phenylacetamide is sourced from PubChem (CID 123261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).