N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

C16H22N6O4S — CID 5495942

IUPACN-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCCCNC2CCCCC2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H22N6O4S/c23-14(12-7-8-13(26-12)22(24)25)19-16-21-20-15(27-16)18-10-4-9-17-11-5-2-1-3-6-11/h7-8,11,17H,1-6,9-10H2,(H,18,20)(H,19,21,23)
InChIKeyPBTGDOZDWCCEHV-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.02
Rot. Bonds9

About N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495942) has the molecular formula C16H22N6O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495942
Molecular FormulaC16H22N6O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC NameN-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCCCNC2CCCCC2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H22N6O4S/c23-14(12-7-8-13(26-12)22(24)25)19-16-21-20-15(27-16)18-10-4-9-17-11-5-2-1-3-6-11/h7-8,11,17H,1-6,9-10H2,(H,18,20)(H,19,21,23)
InChIKeyPBTGDOZDWCCEHV-UHFFFAOYSA-N
XLogP3.02
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethyltetrazol-5-yl)-5-nitro-2-furamide
CID 1299980
N-[5-(1-naphthylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitro-furan-2-carboxamide
CID 5495937
5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5495939
N-[5-(Cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitro-2-furamide
CID 5495941
5-nitro-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5495943
5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5495950
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitro-furan-2-carboxamide
CID 5495951
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitro-furan-2-carboxamide
CID 5495953
N-{5-[(Cyclohexylmethyl)amino]-1,3,4-thiadiazol-2-yl}-5-nitro-2-furamide
CID 5495958
N-[5-(indan-1-ylamino)-1,3,4-thiadiazol-2-yl]-5-nitro-furan-2-carboxamide
CID 5495959
5-nitro-N-[5-(tetralin-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5495962
N-[5-[[(2R)-6,6-dimethylnorpinan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitro-furan-2-carboxamide
CID 5495965

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495942) is N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NCCCNC2CCCCC2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is PBTGDOZDWCCEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S/c23-14(12-7-8-13(26-12)22(24)25)19-16-21-20-15(27-16)18-10-4-9-17-11-5-2-1-3-6-11/h7-8,11,17H,1-6,9-10H2,(H,18,20)(H,19,21,23).
What are the key properties of N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).