5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C17H17N5O4S — CID 5495943

IUPAC5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H17N5O4S/c23-15(13-9-10-14(26-13)22(24)25)19-17-21-20-16(27-17)18-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2,(H,18,20)(H,19,21,23)
InChIKeyUWOSFXFWWUTCFL-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.73
Rot. Bonds9

About 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 5495943) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID5495943
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H17N5O4S/c23-15(13-9-10-14(26-13)22(24)25)19-17-21-20-16(27-17)18-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2,(H,18,20)(H,19,21,23)
InChIKeyUWOSFXFWWUTCFL-UHFFFAOYSA-N
XLogP3.73
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 5495943) is 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Nc1nnc(NCCCCc2ccccc2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is UWOSFXFWWUTCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c23-15(13-9-10-14(26-13)22(24)25)19-17-21-20-16(27-17)18-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2,(H,18,20)(H,19,21,23).
What are the key properties of 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5495943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).