N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

C21H23N5O3S2 — CID 52999706

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCC1CCCN(c2nc3ncnc(SCC(=O)Nc4ccc5c(c4)OCCO5)c3s2)C1
InChIInChI=1S/C21H23N5O3S2/c1-13-3-2-6-26(10-13)21-25-19-18(31-21)20(23-12-22-19)30-11-17(27)24-14-4-5-15-16(9-14)29-8-7-28-15/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H,24,27)
InChIKeyKZBZYOLXMYBRTR-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.82
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 52999706) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID52999706
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCC1CCCN(c2nc3ncnc(SCC(=O)Nc4ccc5c(c4)OCCO5)c3s2)C1
InChIInChI=1S/C21H23N5O3S2/c1-13-3-2-6-26(10-13)21-25-19-18(31-21)20(23-12-22-19)30-11-17(27)24-14-4-5-15-16(9-14)29-8-7-28-15/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H,24,27)
InChIKeyKZBZYOLXMYBRTR-UHFFFAOYSA-N
XLogP3.82
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chlorophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072158
N-(4-bromophenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999721
N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072205
N-(3,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999698
2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 52999752
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53073818
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
N-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072215
methyl 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 52999706) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is CC1CCCN(c2nc3ncnc(SCC(=O)Nc4ccc5c(c4)OCCO5)c3s2)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is KZBZYOLXMYBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-13-3-2-6-26(10-13)21-25-19-18(31-21)20(23-12-22-19)30-11-17(27)24-14-4-5-15-16(9-14)29-8-7-28-15/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 52999706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).