3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide

C22H27N5O4S2 — CID 15990058

IUPAC3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-14(2)20(28)26-11-9-25(10-12-26)18-7-5-17(6-8-18)24-33(30,31)19-16(4)23-22-27(21(19)29)15(3)13-32-22/h5-8,13-14,24H,9-12H2,1-4H3
InChIKeyXVCMSMHFHAVUBT-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.48
Rot. Bonds5

About 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide

3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (PubChem CID 15990058) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
PubChem CID15990058
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-14(2)20(28)26-11-9-25(10-12-26)18-7-5-17(6-8-18)24-33(30,31)19-16(4)23-22-27(21(19)29)15(3)13-32-22/h5-8,13-14,24H,9-12H2,1-4H3
InChIKeyXVCMSMHFHAVUBT-UHFFFAOYSA-N
XLogP2.48
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The IUPAC name of 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (CID 15990058) is 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The canonical SMILES for 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The InChIKey is XVCMSMHFHAVUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-14(2)20(28)26-11-9-25(10-12-26)18-7-5-17(6-8-18)24-33(30,31)19-16(4)23-22-27(21(19)29)15(3)13-32-22/h5-8,13-14,24H,9-12H2,1-4H3.
What are the key properties of 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide has a molecular weight of 489.62 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 15990058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).