N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide

C16H18N6O2S3 — CID 20939444

IUPACN-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1
InChIInChI=1S/C16H18N6O2S3/c1-2-3-4-11(23)18-14-19-20-16(27-14)25-8-10-7-12(24)22-15(17-10)26-13(21-22)9-5-6-9/h7,9H,2-6,8H2,1H3,(H,18,19,23)
InChIKeyINRHKTHTBJZJRW-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.30
Rot. Bonds8

About N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide

N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 20939444) has the molecular formula C16H18N6O2S3 and a molecular weight of 422.56 g/mol. Its IUPAC name is N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID20939444
Molecular FormulaC16H18N6O2S3
Molecular Weight422.56 g/mol
Exact Mass422.07
IUPAC NameN-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCC(=O)Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1
InChIInChI=1S/C16H18N6O2S3/c1-2-3-4-11(23)18-14-19-20-16(27-14)25-8-10-7-12(24)22-15(17-10)26-13(21-22)9-5-6-9/h7,9H,2-6,8H2,1H3,(H,18,19,23)
InChIKeyINRHKTHTBJZJRW-UHFFFAOYSA-N
XLogP3.30
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 20939451
N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 20939439
N-[5-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 20939576
N-[5-[(2-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939425
2-methyl-N-[5-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 20939383
N-[3-[(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]pentanamide
CID 20874355
N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939352
N-[5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pentanamide
CID 7410041
2-(3,4-dimethylphenoxy)-N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 20939366
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 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) is N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(SCc2cc(=O)n3nc(C4CC4)sc3n2)s1.
What is the InChIKey of N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is INRHKTHTBJZJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S3/c1-2-3-4-11(23)18-14-19-20-16(27-14)25-8-10-7-12(24)22-15(17-10)26-13(21-22)9-5-6-9/h7,9H,2-6,8H2,1H3,(H,18,19,23).
What are the key properties of N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide?
N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 422.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 20939444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).