3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide

C18H19N3O4S2 — CID 90508509

IUPAC3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide
SMILESCc1cc(=O)n2c(CCNC(=O)CCS(=O)(=O)c3ccccc3)csc2n1
InChIInChI=1S/C18H19N3O4S2/c1-13-11-17(23)21-14(12-26-18(21)20-13)7-9-19-16(22)8-10-27(24,25)15-5-3-2-4-6-15/h2-6,11-12H,7-10H2,1H3,(H,19,22)
InChIKeyCMRWRZBDVZZSBS-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.59
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide

3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide (PubChem CID 90508509) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide
PubChem CID90508509
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide
SMILESCc1cc(=O)n2c(CCNC(=O)CCS(=O)(=O)c3ccccc3)csc2n1
InChIInChI=1S/C18H19N3O4S2/c1-13-11-17(23)21-14(12-26-18(21)20-13)7-9-19-16(22)8-10-27(24,25)15-5-3-2-4-6-15/h2-6,11-12H,7-10H2,1H3,(H,19,22)
InChIKeyCMRWRZBDVZZSBS-UHFFFAOYSA-N
XLogP1.59
TPSA97.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide (CID 90508509) is 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide is Cc1cc(=O)n2c(CCNC(=O)CCS(=O)(=O)c3ccccc3)csc2n1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
The InChIKey is CMRWRZBDVZZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-13-11-17(23)21-14(12-26-18(21)20-13)7-9-19-16(22)8-10-27(24,25)15-5-3-2-4-6-15/h2-6,11-12H,7-10H2,1H3,(H,19,22).
What are the key properties of 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide?
3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 90508509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).