N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C20H17N5O2S2 — CID 50802240

IUPACN-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIInChI=1S/C20H17N5O2S2/c26-17(10-9-14-6-2-1-3-7-14)22-19-23-24-20(29-19)28-13-15-12-18(27)25-11-5-4-8-16(25)21-15/h1-8,11-12H,9-10,13H2,(H,22,23,26)
InChIKeySVHXOKAMTYFMQG-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.41
Rot. Bonds7

About N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 50802240) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID50802240
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC NameN-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1
InChIInChI=1S/C20H17N5O2S2/c26-17(10-9-14-6-2-1-3-7-14)22-19-23-24-20(29-19)28-13-15-12-18(27)25-11-5-4-8-16(25)21-15/h1-8,11-12H,9-10,13H2,(H,22,23,26)
InChIKeySVHXOKAMTYFMQG-UHFFFAOYSA-N
XLogP3.41
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50802373
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216821
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216778
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 22580272
N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-phenylpropanamide
CID 50802173
3-phenyl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 42805734
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 50802240) is N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1.
What is the InChIKey of N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is SVHXOKAMTYFMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c26-17(10-9-14-6-2-1-3-7-14)22-19-23-24-20(29-19)28-13-15-12-18(27)25-11-5-4-8-16(25)21-15/h1-8,11-12H,9-10,13H2,(H,22,23,26).
What are the key properties of N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 423.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 50802240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).