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

C14H17N5O4S — CID 5495958

IUPACN-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCC2CCCCC2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H17N5O4S/c20-12(10-6-7-11(23-10)19(21)22)16-14-18-17-13(24-14)15-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,15,17)(H,16,18,20)
InChIKeyLKCLJFPUEWMRPP-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.28
Rot. Bonds6

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

N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495958) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495958
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC NameN-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCC2CCCCC2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H17N5O4S/c20-12(10-6-7-11(23-10)19(21)22)16-14-18-17-13(24-14)15-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,15,17)(H,16,18,20)
InChIKeyLKCLJFPUEWMRPP-UHFFFAOYSA-N
XLogP3.28
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 510252
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509284
5-nitro-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 3749457
4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525902
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 2323203
N-[3-(cyclohexylcarbamoyl)phenyl]-5-nitrofuran-2-carboxamide
CID 155412684
N-(cycloheptylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648211
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2799186
N-(6-amino-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 156613225
N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300
N-(1-amino-2-cyclopropylpropan-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 119573183
5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43474864

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495958) is N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NCC2CCCCC2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is LKCLJFPUEWMRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c20-12(10-6-7-11(23-10)19(21)22)16-14-18-17-13(24-14)15-8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,15,17)(H,16,18,20).
What are the key properties of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 351.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).