2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H20N4OS — CID 51644842

IUPAC2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN[C@@H](Cc3ccccc3)c3ccccc3)sc2n1
InChIInChI=1S/C21H20N4OS/c1-15-12-20(26)25-21(23-15)27-19(24-25)14-22-18(17-10-6-3-7-11-17)13-16-8-4-2-5-9-16/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1
InChIKeyZXMJTCXFOPLBID-SFHVURJKSA-N
MW376.49 g/mol
LogP3.53
Rot. Bonds6

About 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51644842) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51644842
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN[C@@H](Cc3ccccc3)c3ccccc3)sc2n1
InChIInChI=1S/C21H20N4OS/c1-15-12-20(26)25-21(23-15)27-19(24-25)14-22-18(17-10-6-3-7-11-17)13-16-8-4-2-5-9-16/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1
InChIKeyZXMJTCXFOPLBID-SFHVURJKSA-N
XLogP3.53
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

(2S)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194491
2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
2-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)acetic acid;hydrochloride
CID 75539412
4-[[[(1R)-1,2-diphenylethyl]amino]methyl]-1-methylpyridin-2-one
CID 94402617
4-[(1,2-diphenylethylamino)methyl]-N,N,6-trimethylpyrimidin-2-amine
CID 119045940
7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42942791
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42885922
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(1,2-diphenylethylamino)acetamide
CID 78826272
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43250899
2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azetidin-3-yl]acetic acid
CID 64618674
7-methyl-2-[(5-phenyltetrazol-2-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8685074

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51644842) is 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN[C@@H](Cc3ccccc3)c3ccccc3)sc2n1.
What is the InChIKey of 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZXMJTCXFOPLBID-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-15-12-20(26)25-21(23-15)27-19(24-25)14-22-18(17-10-6-3-7-11-17)13-16-8-4-2-5-9-16/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 376.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1,2-diphenylethyl]amino]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51644842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).