2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C23H29N5OS2 — CID 93062753

IUPAC2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H]1CCCN(c2nc3ncnc(SCC(=O)N[C@@H](C)CCc4ccccc4)c3s2)C1
InChIInChI=1S/C23H29N5OS2/c1-16-7-6-12-28(13-16)23-27-21-20(31-23)22(25-15-24-21)30-14-19(29)26-17(2)10-11-18-8-4-3-5-9-18/h3-5,8-9,15-17H,6-7,10-14H2,1-2H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyWECFUXMRJPZBHM-SJORKVTESA-N
MW455.65 g/mol
LogP4.55
Rot. Bonds8

About 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 93062753) has the molecular formula C23H29N5OS2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID93062753
Molecular FormulaC23H29N5OS2
Molecular Weight455.65 g/mol
Exact Mass455.18
IUPAC Name2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H]1CCCN(c2nc3ncnc(SCC(=O)N[C@@H](C)CCc4ccccc4)c3s2)C1
InChIInChI=1S/C23H29N5OS2/c1-16-7-6-12-28(13-16)23-27-21-20(31-23)22(25-15-24-21)30-14-19(29)26-17(2)10-11-18-8-4-3-5-9-18/h3-5,8-9,15-17H,6-7,10-14H2,1-2H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyWECFUXMRJPZBHM-SJORKVTESA-N
XLogP4.55
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 52999752
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072239
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
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-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 93062753) is 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H]1CCCN(c2nc3ncnc(SCC(=O)N[C@@H](C)CCc4ccccc4)c3s2)C1.
What is the InChIKey of 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is WECFUXMRJPZBHM-SJORKVTESA-N. The full InChI is InChI=1S/C23H29N5OS2/c1-16-7-6-12-28(13-16)23-27-21-20(31-23)22(25-15-24-21)30-14-19(29)26-17(2)10-11-18-8-4-3-5-9-18/h3-5,8-9,15-17H,6-7,10-14H2,1-2H3,(H,26,29)/t16-,17+/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 455.65 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 93062753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).