[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C22H24N3OS2+ — CID 8996641

IUPAC[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[C@H](C)c1ccc([C@H]([NH2+]Cc2cc(=O)n3ccsc3n2)c2cccs2)cc1
InChIInChI=1S/C22H23N3OS2/c1-3-15(2)16-6-8-17(9-7-16)21(19-5-4-11-27-19)23-14-18-13-20(26)25-10-12-28-22(25)24-18/h4-13,15,21,23H,3,14H2,1-2H3/p+1/t15-,21-/m0/s1
InChIKeyDTHBBZRNPRYECG-BTYIYWSLSA-O
MW410.59 g/mol
LogP4.18
Rot. Bonds7

About [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 8996641) has the molecular formula C22H24N3OS2+ and a molecular weight of 410.59 g/mol. Its IUPAC name is [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID8996641
Molecular FormulaC22H24N3OS2+
Molecular Weight410.59 g/mol
Exact Mass410.14
IUPAC Name[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC[C@H](C)c1ccc([C@H]([NH2+]Cc2cc(=O)n3ccsc3n2)c2cccs2)cc1
InChIInChI=1S/C22H23N3OS2/c1-3-15(2)16-6-8-17(9-7-16)21(19-5-4-11-27-19)23-14-18-13-20(26)25-10-12-28-22(25)24-18/h4-13,15,21,23H,3,14H2,1-2H3/p+1/t15-,21-/m0/s1
InChIKeyDTHBBZRNPRYECG-BTYIYWSLSA-O
XLogP4.18
TPSA50.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium with MolForge

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Related Compounds

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 8834227
7-[[[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8834228
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 9129550
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050893
7-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 71937973
[(R)-(4-butylphenyl)-thiophen-2-ylmethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8993460
7-[[[(1R)-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2714007
[(2S)-1-amino-1-oxopropan-2-yl]-[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]azanium
CID 8996708
[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 8996836
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996903
7-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86932182

Frequently Asked Questions

What is the IUPAC name of [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 8996641) is [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC[C@H](C)c1ccc([C@H]([NH2+]Cc2cc(=O)n3ccsc3n2)c2cccs2)cc1.
What is the InChIKey of [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is DTHBBZRNPRYECG-BTYIYWSLSA-O. The full InChI is InChI=1S/C22H23N3OS2/c1-3-15(2)16-6-8-17(9-7-16)21(19-5-4-11-27-19)23-14-18-13-20(26)25-10-12-28-22(25)24-18/h4-13,15,21,23H,3,14H2,1-2H3/p+1/t15-,21-/m0/s1.
What are the key properties of [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 410.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 8996641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).