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

C14H15N5O2S3 — CID 20939498

IUPAC2-methyl-N-[5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1csc2nc(CSc3nnc(NC(=O)C(C)C)s3)cc(=O)n12
InChIInChI=1S/C14H15N5O2S3/c1-7(2)11(21)16-12-17-18-14(24-12)23-6-9-4-10(20)19-8(3)5-22-13(19)15-9/h4-5,7H,6H2,1-3H3,(H,16,17,21)
InChIKeyMFPTWBPLCWLVIK-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.80
Rot. Bonds5

About 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

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 (PubChem CID 20939498) has the molecular formula C14H15N5O2S3 and a molecular weight of 381.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-N-[5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID20939498
Molecular FormulaC14H15N5O2S3
Molecular Weight381.51 g/mol
Exact Mass381.04
IUPAC Name2-methyl-N-[5-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1csc2nc(CSc3nnc(NC(=O)C(C)C)s3)cc(=O)n12
InChIInChI=1S/C14H15N5O2S3/c1-7(2)11(21)16-12-17-18-14(24-12)23-6-9-4-10(20)19-8(3)5-22-13(19)15-9/h4-5,7H,6H2,1-3H3,(H,16,17,21)
InChIKeyMFPTWBPLCWLVIK-UHFFFAOYSA-N
XLogP2.80
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.80
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'}

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Related Compounds

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
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245326
2-methyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]propanamide
CID 53043741
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
6-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 48914972
4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336445
3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42946221
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 20939266
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
7-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42951128
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-propylacetamide
CID 47103862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc2nc(CSc3nnc(NC(=O)C(C)C)s3)cc(=O)n12.
What is the InChIKey of 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?
The InChIKey is MFPTWBPLCWLVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S3/c1-7(2)11(21)16-12-17-18-14(24-12)23-6-9-4-10(20)19-8(3)5-22-13(19)15-9/h4-5,7H,6H2,1-3H3,(H,16,17,21).
What are the key properties of 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?
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 has a molecular weight of 381.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20939498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).