7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H16ClN3OS — CID 92828475

IUPAC7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN[C@@H](C)c3ccccc3Cl)cc(=O)n12
InChIInChI=1S/C16H16ClN3OS/c1-10-9-22-16-19-12(7-15(21)20(10)16)8-18-11(2)13-5-3-4-6-14(13)17/h3-7,9,11,18H,8H2,1-2H3/t11-/m0/s1
InChIKeyUKFLBZLZVMXJOG-NSHDSACASA-N
MW333.84 g/mol
LogP3.57
Rot. Bonds4

About 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 92828475) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID92828475
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN[C@@H](C)c3ccccc3Cl)cc(=O)n12
InChIInChI=1S/C16H16ClN3OS/c1-10-9-22-16-19-12(7-15(21)20(10)16)8-18-11(2)13-5-3-4-6-14(13)17/h3-7,9,11,18H,8H2,1-2H3/t11-/m0/s1
InChIKeyUKFLBZLZVMXJOG-NSHDSACASA-N
XLogP3.57
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92828595
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8710339
7-[[1-(3-fluorophenyl)ethylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47005785
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
3-methyl-7-[[[(1R)-2-morpholin-4-yl-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9451764
7-[[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51471583
(1R)-1-(2-chlorophenyl)-N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 9306498
N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide
CID 55629908
7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47007423
7-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86789516
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793424

Frequently Asked Questions

What is the IUPAC name of 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 92828475) is 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN[C@@H](C)c3ccccc3Cl)cc(=O)n12.
What is the InChIKey of 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UKFLBZLZVMXJOG-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-10-9-22-16-19-12(7-15(21)20(10)16)8-18-11(2)13-5-3-4-6-14(13)17/h3-7,9,11,18H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 333.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 92828475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).