3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

C18H21N5O4S2 — CID 86964702

IUPAC3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C18H21N5O4S2/c24-18-22(14-11-13(23(25)26)7-8-15(14)27-18)9-4-10-28-17-21-20-16(29-17)19-12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,19,20)
InChIKeyRYCDEBHAXLULDY-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.28
Rot. Bonds8

About 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 86964702) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID86964702
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C18H21N5O4S2/c24-18-22(14-11-13(23(25)26)7-8-15(14)27-18)9-4-10-28-17-21-20-16(29-17)19-12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,19,20)
InChIKeyRYCDEBHAXLULDY-UHFFFAOYSA-N
XLogP4.28
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one 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

5-nitro-3-[3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propyl]-1,3-benzoxazol-2-one
CID 86964703
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964799
3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964795
5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
CID 86964700
3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964738
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
N-cyclohexyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 87009326

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (CID 86964702) is 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is O=c1oc2ccc([N+](=O)[O-])cc2n1CCCSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is RYCDEBHAXLULDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c24-18-22(14-11-13(23(25)26)7-8-15(14)27-18)9-4-10-28-17-21-20-16(29-17)19-12-5-2-1-3-6-12/h7-8,11-12H,1-6,9-10H2,(H,19,20).
What are the key properties of 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 435.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).