3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione

C21H27N5O3S — CID 75270820

IUPAC3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
SMILESCc1ccccc1N1CCN(C(=O)C2=C3NC(=O)N(CC(C)C)C(=O)C3NS2)CC1
InChIInChI=1S/C21H27N5O3S/c1-13(2)12-26-19(27)17-16(22-21(26)29)18(30-23-17)20(28)25-10-8-24(9-11-25)15-7-5-4-6-14(15)3/h4-7,13,17,23H,8-12H2,1-3H3,(H,22,29)
InChIKeyYNEGZSLZCPBSPO-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.68
Rot. Bonds4

About 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione

3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione (PubChem CID 75270820) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
PubChem CID75270820
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
SMILESCc1ccccc1N1CCN(C(=O)C2=C3NC(=O)N(CC(C)C)C(=O)C3NS2)CC1
InChIInChI=1S/C21H27N5O3S/c1-13(2)12-26-19(27)17-16(22-21(26)29)18(30-23-17)20(28)25-10-8-24(9-11-25)15-7-5-4-6-14(15)3/h4-7,13,17,23H,8-12H2,1-3H3,(H,22,29)
InChIKeyYNEGZSLZCPBSPO-UHFFFAOYSA-N
XLogP1.68
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-propan-2-yl-4H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
CID 53167701
5-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]hexane-1,4-dione
CID 121449060
[4-(2-methylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 18111082
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
3-[4-(2-methylphenyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 9153300
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
(3,5-difluorophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151566

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?
The IUPAC name of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione (CID 75270820) is 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione is Cc1ccccc1N1CCN(C(=O)C2=C3NC(=O)N(CC(C)C)C(=O)C3NS2)CC1.
What is the InChIKey of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?
The InChIKey is YNEGZSLZCPBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-13(2)12-26-19(27)17-16(22-21(26)29)18(30-23-17)20(28)25-10-8-24(9-11-25)15-7-5-4-6-14(15)3/h4-7,13,17,23H,8-12H2,1-3H3,(H,22,29).
What are the key properties of 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?
3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione has a molecular weight of 429.55 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)piperazine-1-carbonyl]-6-(2-methylpropyl)-4,7a-dihydro-1H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione is sourced from PubChem (CID 75270820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).