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

C19H22ClN5O3S2 — CID 15990185

IUPACN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3c(C)nc4sccn4c3=O)cc2Cl)CC1
InChIInChI=1S/C19H22ClN5O3S2/c1-3-23-6-8-24(9-7-23)16-5-4-14(12-15(16)20)22-30(27,28)17-13(2)21-19-25(18(17)26)10-11-29-19/h4-5,10-12,22H,3,6-9H2,1-2H3
InChIKeyPYHXSASAAZQSPM-UHFFFAOYSA-N
MW468.00 g/mol
LogP2.66
Rot. Bonds5

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

N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (PubChem CID 15990185) has the molecular formula C19H22ClN5O3S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
PubChem CID15990185
Molecular FormulaC19H22ClN5O3S2
Molecular Weight468.00 g/mol
Exact Mass467.09
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3c(C)nc4sccn4c3=O)cc2Cl)CC1
InChIInChI=1S/C19H22ClN5O3S2/c1-3-23-6-8-24(9-7-23)16-5-4-14(12-15(16)20)22-30(27,28)17-13(2)21-19-25(18(17)26)10-11-29-19/h4-5,10-12,22H,3,6-9H2,1-2H3
InChIKeyPYHXSASAAZQSPM-UHFFFAOYSA-N
XLogP2.66
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 52.66
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

7-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 8083550
N-[4-(4-isobutyrylpiperazino)phenyl]-5-keto-3,7-dimethyl-thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990058
N-(3-chloro-4-morpholino-phenyl)-5-keto-3,7-dimethyl-thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990076
7-Methyl-N-{4-[4-(2-methylpropanoyl)piperazin-1-YL]phenyl}-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-sulfonamide
CID 15990180
6-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004541
6-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}-3,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20098608
7-[(2,5-Dichloroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2490138
7-Methyl-6-(4-phenylpiperazin-1-yl)sulfonyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8099681
5-keto-N-[4-(4-mesylpiperazino)phenyl]-3,7-dimethyl-thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990078
N-(3-chloro-4-morpholino-phenyl)-5-keto-7-methyl-thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 15990182
N-[4-(4-Methanesulfonylpiperazin-1-YL)phenyl]-7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-sulfonamide
CID 15990222
6-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}-2,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16019481

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (CID 15990185) is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is CCN1CCN(c2ccc(NS(=O)(=O)c3c(C)nc4sccn4c3=O)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The InChIKey is PYHXSASAAZQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3S2/c1-3-23-6-8-24(9-7-23)16-5-4-14(12-15(16)20)22-30(27,28)17-13(2)21-19-25(18(17)26)10-11-29-19/h4-5,10-12,22H,3,6-9H2,1-2H3.
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide has a molecular weight of 468.00 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 15990185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).