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

C20H22ClN5OS2 — CID 93072239

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCCN(c2nc3ncnc(SCC(=O)NCc4ccc(Cl)cc4)c3s2)C1
InChIInChI=1S/C20H22ClN5OS2/c1-13-3-2-8-26(10-13)20-25-18-17(29-20)19(24-12-23-18)28-11-16(27)22-9-14-4-6-15(21)7-5-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,27)/t13-/m1/s1
InChIKeyBSEFYNRCHYCJQB-CYBMUJFWSA-N
MW448.02 g/mol
LogP4.38
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 93072239) has the molecular formula C20H22ClN5OS2 and a molecular weight of 448.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID93072239
Molecular FormulaC20H22ClN5OS2
Molecular Weight448.02 g/mol
Exact Mass447.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCCN(c2nc3ncnc(SCC(=O)NCc4ccc(Cl)cc4)c3s2)C1
InChIInChI=1S/C20H22ClN5OS2/c1-13-3-2-8-26(10-13)20-25-18-17(29-20)19(24-12-23-18)28-11-16(27)22-9-14-4-6-15(21)7-5-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,27)/t13-/m1/s1
InChIKeyBSEFYNRCHYCJQB-CYBMUJFWSA-N
XLogP4.38
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
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
N-(3,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999698
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
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
N-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 52999752
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
methyl 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 93072239) is N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is C[C@@H]1CCCN(c2nc3ncnc(SCC(=O)NCc4ccc(Cl)cc4)c3s2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is BSEFYNRCHYCJQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClN5OS2/c1-13-3-2-8-26(10-13)20-25-18-17(29-20)19(24-12-23-18)28-11-16(27)22-9-14-4-6-15(21)7-5-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,27)/t13-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 448.02 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 93072239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).