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

C17H17ClN4O4S2 — CID 15990182

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C17H17ClN4O4S2/c1-11-15(16(23)22-6-9-27-17(22)19-11)28(24,25)20-12-2-3-14(13(18)10-12)21-4-7-26-8-5-21/h2-3,6,9-10,20H,4-5,7-8H2,1H3
InChIKeyVAMMLEVWZVXKEQ-UHFFFAOYSA-N
MW440.93 g/mol
LogP2.36
Rot. Bonds4

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

N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (PubChem CID 15990182) has the molecular formula C17H17ClN4O4S2 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
PubChem CID15990182
Molecular FormulaC17H17ClN4O4S2
Molecular Weight440.93 g/mol
Exact Mass440.04
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C17H17ClN4O4S2/c1-11-15(16(23)22-6-9-27-17(22)19-11)28(24,25)20-12-2-3-14(13(18)10-12)21-4-7-26-8-5-21/h2-3,6,9-10,20H,4-5,7-8H2,1H3
InChIKeyVAMMLEVWZVXKEQ-UHFFFAOYSA-N
XLogP2.36
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 52.36
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 N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide (CID 15990182) is N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
The InChIKey is VAMMLEVWZVXKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S2/c1-11-15(16(23)22-6-9-27-17(22)19-11)28(24,25)20-12-2-3-14(13(18)10-12)21-4-7-26-8-5-21/h2-3,6,9-10,20H,4-5,7-8H2,1H3.
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide has a molecular weight of 440.93 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 15990182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).