4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide

C19H19IN4OS — CID 509337

IUPAC4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc(I)cc1
InChIInChI=1S/C19H19IN4OS/c20-16-11-9-15(10-12-16)17(25)22-19-24-23-18(26-19)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,21,23)(H,22,24,25)
InChIKeyLDAVLYSOBVSYRA-UHFFFAOYSA-N
MW478.36 g/mol
LogP4.83
Rot. Bonds8

About 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509337) has the molecular formula C19H19IN4OS and a molecular weight of 478.36 g/mol. Its IUPAC name is 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509337
Molecular FormulaC19H19IN4OS
Molecular Weight478.36 g/mol
Exact Mass478.03
IUPAC Name4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc(I)cc1
InChIInChI=1S/C19H19IN4OS/c20-16-11-9-15(10-12-16)17(25)22-19-24-23-18(26-19)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,21,23)(H,22,24,25)
InChIKeyLDAVLYSOBVSYRA-UHFFFAOYSA-N
XLogP4.83
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509337) is 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LDAVLYSOBVSYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4OS/c20-16-11-9-15(10-12-16)17(25)22-19-24-23-18(26-19)21-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,21,23)(H,22,24,25).
What are the key properties of 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 478.36 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).