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

C21H25N5O4S2 — CID 15990180

IUPAC7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H25N5O4S2/c1-14(2)19(27)25-10-8-24(9-11-25)17-6-4-16(5-7-17)23-32(29,30)18-15(3)22-21-26(20(18)28)12-13-31-21/h4-7,12-14,23H,8-11H2,1-3H3
InChIKeyHIMRTMDCWTTWRR-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.17
Rot. Bonds5

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

7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (PubChem CID 15990180) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
PubChem CID15990180
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H25N5O4S2/c1-14(2)19(27)25-10-8-24(9-11-25)17-6-4-16(5-7-17)23-32(29,30)18-15(3)22-21-26(20(18)28)12-13-31-21/h4-7,12-14,23H,8-11H2,1-3H3
InChIKeyHIMRTMDCWTTWRR-UHFFFAOYSA-N
XLogP2.17
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.17
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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Related Compounds

2-[(4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide
CID 135406349
2-[methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2462014
3,6-dimethyl-2-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 4151798
7-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 8083550
6-[4-(4-Fluorophenyl)piperazin-1-yl]sulfonyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8099700
N-[4-(4-isobutyrylpiperazino)phenyl]-5-keto-3,7-dimethyl-thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990058
5-keto-3,7-dimethyl-N-(4-morpholinophenyl)thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990080
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990185
6-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004541
7-methyl-6-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004564
5-ethyl-6-methyl-2-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)pyrimidin-4(3H)-one
CID 135413718
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 135402479

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The IUPAC name of 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (CID 15990180) is 7-methyl-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 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The canonical SMILES for 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The InChIKey is HIMRTMDCWTTWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-14(2)19(27)25-10-8-24(9-11-25)17-6-4-16(5-7-17)23-32(29,30)18-15(3)22-21-26(20(18)28)12-13-31-21/h4-7,12-14,23H,8-11H2,1-3H3.
What are the key properties of 7-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
7-methyl-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 475.60 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-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 15990180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).