2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide

C18H21N5O2S — CID 6625431

IUPAC2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide
SMILESCc1cc(=O)n2nc(NC(C)C(=O)NCCCc3ccccc3)sc2n1
InChIInChI=1S/C18H21N5O2S/c1-12-11-15(24)23-18(20-12)26-17(22-23)21-13(2)16(25)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,19,25)(H,21,22)
InChIKeyWNIHEOILBDVUEI-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.01
Rot. Bonds7

About 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide

2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide (PubChem CID 6625431) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide
PubChem CID6625431
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide
SMILESCc1cc(=O)n2nc(NC(C)C(=O)NCCCc3ccccc3)sc2n1
InChIInChI=1S/C18H21N5O2S/c1-12-11-15(24)23-18(20-12)26-17(22-23)21-13(2)16(25)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,19,25)(H,21,22)
InChIKeyWNIHEOILBDVUEI-UHFFFAOYSA-N
XLogP2.01
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide (CID 6625431) is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide is Cc1cc(=O)n2nc(NC(C)C(=O)NCCCc3ccccc3)sc2n1.
What is the InChIKey of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide?
The InChIKey is WNIHEOILBDVUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12-11-15(24)23-18(20-12)26-17(22-23)21-13(2)16(25)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,19,25)(H,21,22).
What are the key properties of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide?
2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide has a molecular weight of 371.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 6625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).