3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide

C30H32Cl2N16O3S2 — CID 172981054

IUPAC3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(CO/N=C(\c2cccc(Cl)c2)n2nnnc2C)ns1.Cc1nnnn1/C(=N/OCc1nsc(N)n1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN8O2S.C12H11ClN8OS/c1-3-4-5-9-16(28)21-18-20-15(24-30-18)11-29-23-17(27-12(2)22-25-26-27)13-7-6-8-14(19)10-13;1-7-16-19-20-21(7)11(8-3-2-4-9(13)5-8)17-22-6-10-15-12(14)23-18-10/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,21,24,28);2-5H,6H2,1H3,(H2,14,15,18)/b23-17+;17-11+
InChIKeyJDCBSXXVFALUPT-BARDKYQISA-N
MW799.73 g/mol
LogP4.93
Rot. Bonds13

About 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide

3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide (PubChem CID 172981054) has the molecular formula C30H32Cl2N16O3S2 and a molecular weight of 799.73 g/mol. Its IUPAC name is 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide.

Molecular Properties

Compound Name3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide
PubChem CID172981054
Molecular FormulaC30H32Cl2N16O3S2
Molecular Weight799.73 g/mol
Exact Mass798.17
IUPAC Name3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(CO/N=C(\c2cccc(Cl)c2)n2nnnc2C)ns1.Cc1nnnn1/C(=N/OCc1nsc(N)n1)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN8O2S.C12H11ClN8OS/c1-3-4-5-9-16(28)21-18-20-15(24-30-18)11-29-23-17(27-12(2)22-25-26-27)13-7-6-8-14(19)10-13;1-7-16-19-20-21(7)11(8-3-2-4-9(13)5-8)17-22-6-10-15-12(14)23-18-10/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,21,24,28);2-5H,6H2,1H3,(H2,14,15,18)/b23-17+;17-11+
InChIKeyJDCBSXXVFALUPT-BARDKYQISA-N
XLogP4.93
TPSA237.06 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.73
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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

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Related Compounds

N-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]hydroxylamine
CID 58806352
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
N-[4-[2-(3-chloroanilino)-1,3-thiazol-4-yl]phenyl]heptanamide
CID 3553749
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)propanamide
CID 2072795
2-[3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)acetamide
CID 142087710
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4940346
3-chloro-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzenecarboximidamide
CID 52527081
7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119807008
N-[(E)-1-(3-chlorophenyl)propylideneamino]nonanamide
CID 6063002
3-chloro-N'-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methoxy]benzenecarboximidamide
CID 126801216
N-(5-amino-1,3,4-thiadiazol-2-yl)heptanamide
CID 114754330
N-(4-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 3626917

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide?
The IUPAC name of 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide (CID 172981054) is 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide.
What is the SMILES notation for 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide?
The canonical SMILES for 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide is CCCCCC(=O)Nc1nc(CO/N=C(\c2cccc(Cl)c2)n2nnnc2C)ns1.Cc1nnnn1/C(=N/OCc1nsc(N)n1)c1cccc(Cl)c1.
What is the InChIKey of 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide?
The InChIKey is JDCBSXXVFALUPT-BARDKYQISA-N. The full InChI is InChI=1S/C18H21ClN8O2S.C12H11ClN8OS/c1-3-4-5-9-16(28)21-18-20-15(24-30-18)11-29-23-17(27-12(2)22-25-26-27)13-7-6-8-14(19)10-13;1-7-16-19-20-21(7)11(8-3-2-4-9(13)5-8)17-22-6-10-15-12(14)23-18-10/h6-8,10H,3-5,9,11H2,1-2H3,(H,20,21,24,28);2-5H,6H2,1H3,(H2,14,15,18)/b23-17+;17-11+.
What are the key properties of 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide?
3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide has a molecular weight of 799.73 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-amine;N-[3-[[(E)-[(3-chlorophenyl)-(5-methyltetrazol-1-yl)methylidene]amino]oxymethyl]-1,2,4-thiadiazol-5-yl]hexanamide is sourced from PubChem (CID 172981054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).