N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide

C22H27N5O2S — CID 112811207

IUPACN-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1C
InChIInChI=1S/C22H27N5O2S/c1-15-4-5-18(12-16(15)2)23-21(29)17(3)26-8-6-25(7-9-26)14-19-13-20(28)27-10-11-30-22(27)24-19/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,23,29)
InChIKeyHTWQARUPBSYOSW-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.52
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide

N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide (PubChem CID 112811207) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
PubChem CID112811207
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1C
InChIInChI=1S/C22H27N5O2S/c1-15-4-5-18(12-16(15)2)23-21(29)17(3)26-8-6-25(7-9-26)14-19-13-20(28)27-10-11-30-22(27)24-19/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,23,29)
InChIKeyHTWQARUPBSYOSW-UHFFFAOYSA-N
XLogP2.52
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
CID 112798959
N-(2-chlorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
CID 112798956
4-tert-butyl-N-[(2S)-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55936584
N-(2,5-dimethylpyrazol-3-yl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetamide
CID 112805311
N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168914
4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
CID 60563250
N-[4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]phenyl]benzamide
CID 46632626
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
(2S)-N-(4-acetylphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 39985726
7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656494
N-[(2S)-3-methyl-1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55935033
(2R)-N-naphthalen-2-yl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720791

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide (CID 112811207) is N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide is Cc1ccc(NC(=O)C(C)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The InChIKey is HTWQARUPBSYOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-4-5-18(12-16(15)2)23-21(29)17(3)26-8-6-25(7-9-26)14-19-13-20(28)27-10-11-30-22(27)24-19/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,23,29).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide has a molecular weight of 425.56 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 112811207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).