2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H24N4O3S2 — CID 51609877

IUPAC2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4sc(C)cn4c3=O)C[C@@H]2C)c1
InChIInChI=1S/C20H24N4O3S2/c1-13-6-5-7-17(10-13)23-9-8-22(11-14(23)2)29(26,27)18-16(4)21-20-24(19(18)25)12-15(3)28-20/h5-7,10,12,14H,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyROELAXFVUUMDKB-AWEZNQCLSA-N
MW432.57 g/mol
LogP2.58
Rot. Bonds3

About 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51609877) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51609877
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4sc(C)cn4c3=O)C[C@@H]2C)c1
InChIInChI=1S/C20H24N4O3S2/c1-13-6-5-7-17(10-13)23-9-8-22(11-14(23)2)29(26,27)18-16(4)21-20-24(19(18)25)12-15(3)28-20/h5-7,10,12,14H,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyROELAXFVUUMDKB-AWEZNQCLSA-N
XLogP2.58
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 4071561
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
4-(2-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 23741901
2-methyl-1-(3-methylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 4538990
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919
1,4-dimethyl-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylquinoxaline-2,3-dione
CID 3244269
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 92505236
3-methyl-5-[5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole
CID 20936224
2-[1,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazole
CID 53104491
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227
methyl 3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16956730

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51609877) is 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cccc(N2CCN(S(=O)(=O)c3c(C)nc4sc(C)cn4c3=O)C[C@@H]2C)c1.
What is the InChIKey of 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ROELAXFVUUMDKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-13-6-5-7-17(10-13)23-9-8-22(11-14(23)2)29(26,27)18-16(4)21-20-24(19(18)25)12-15(3)28-20/h5-7,10,12,14H,8-9,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 432.57 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51609877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).