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

C20H22FN5OS2 — CID 93072205

IUPACN-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc1F
InChIInChI=1S/C20H22FN5OS2/c1-12-4-3-7-26(9-12)20-25-18-17(29-20)19(23-11-22-18)28-10-16(27)24-14-6-5-13(2)15(21)8-14/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,24,27)/t12-/m0/s1
InChIKeyKJDAEALWUIGSSM-LBPRGKRZSA-N
MW431.56 g/mol
LogP4.50
Rot. Bonds5

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

N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 93072205) has the molecular formula C20H22FN5OS2 and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID93072205
Molecular FormulaC20H22FN5OS2
Molecular Weight431.56 g/mol
Exact Mass431.12
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc1F
InChIInChI=1S/C20H22FN5OS2/c1-12-4-3-7-26(9-12)20-25-18-17(29-20)19(23-11-22-18)28-10-16(27)24-14-6-5-13(2)15(21)8-14/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,24,27)/t12-/m0/s1
InChIKeyKJDAEALWUIGSSM-LBPRGKRZSA-N
XLogP4.50
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is KJDAEALWUIGSSM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN5OS2/c1-12-4-3-7-26(9-12)20-25-18-17(29-20)19(23-11-22-18)28-10-16(27)24-14-6-5-13(2)15(21)8-14/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,24,27)/t12-/m0/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 93072205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).