methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

C21H23N5O3S2 — CID 93072172

IUPACmethyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc1
InChIInChI=1S/C21H23N5O3S2/c1-13-4-3-9-26(10-13)21-25-18-17(31-21)19(23-12-22-18)30-11-16(27)24-15-7-5-14(6-8-15)20(28)29-2/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyFJWPFFXMQHPQKO-ZDUSSCGKSA-N
MW457.58 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 93072172) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID93072172
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Namemethyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc1
InChIInChI=1S/C21H23N5O3S2/c1-13-4-3-9-26(10-13)21-25-18-17(31-21)19(23-12-22-18)30-11-16(27)24-15-7-5-14(6-8-15)20(28)29-2/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyFJWPFFXMQHPQKO-ZDUSSCGKSA-N
XLogP3.84
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate (CID 93072172) is methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc1.
What is the InChIKey of methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FJWPFFXMQHPQKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-13-4-3-9-26(10-13)21-25-18-17(31-21)19(23-12-22-18)30-11-16(27)24-15-7-5-14(6-8-15)20(28)29-2/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,24,27)/t13-/m0/s1.
What are the key properties of methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 457.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 93072172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).