N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide

C17H19N5O3S2 — CID 46336575

IUPACN-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
SMILESCc1cc2nc(CSc3nnc(NC(=O)C4CCCCC4)s3)cc(=O)n2o1
InChIInChI=1S/C17H19N5O3S2/c1-10-7-13-18-12(8-14(23)22(13)25-10)9-26-17-21-20-16(27-17)19-15(24)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,19,20,24)
InChIKeyBKGHJAJVJSGBOX-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.26
Rot. Bonds5

About N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide

N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide (PubChem CID 46336575) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
PubChem CID46336575
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC NameN-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
SMILESCc1cc2nc(CSc3nnc(NC(=O)C4CCCCC4)s3)cc(=O)n2o1
InChIInChI=1S/C17H19N5O3S2/c1-10-7-13-18-12(8-14(23)22(13)25-10)9-26-17-21-20-16(27-17)19-15(24)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,19,20,24)
InChIKeyBKGHJAJVJSGBOX-UHFFFAOYSA-N
XLogP3.26
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide 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

4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide
CID 20965494
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216778
methyl 4-[[5-(cyclohexanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4989089
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 1470558
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 42805536
2-methyl-N-[5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 20939498
2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid
CID 6620102
N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 20939444
N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46336571
1-(3-chloro-2-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea
CID 46349421

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide (CID 46336575) is N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide is Cc1cc2nc(CSc3nnc(NC(=O)C4CCCCC4)s3)cc(=O)n2o1.
What is the InChIKey of N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is BKGHJAJVJSGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-10-7-13-18-12(8-14(23)22(13)25-10)9-26-17-21-20-16(27-17)19-15(24)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,19,20,24).
What are the key properties of N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide?
N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 405.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 46336575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).