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

C19H19ClFN5OS2 — CID 93072215

IUPACN-(2-chloro-4-fluorophenyl)-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)Nc4ccc(F)cc4Cl)c3s2)C1
InChIInChI=1S/C19H19ClFN5OS2/c1-11-3-2-6-26(8-11)19-25-17-16(29-19)18(23-10-22-17)28-9-15(27)24-14-5-4-12(21)7-13(14)20/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,24,27)/t11-/m1/s1
InChIKeyJFTXONUOXHRCLP-LLVKDONJSA-N
MW451.98 g/mol
LogP4.85
Rot. Bonds5

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

N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 93072215) has the molecular formula C19H19ClFN5OS2 and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID93072215
Molecular FormulaC19H19ClFN5OS2
Molecular Weight451.98 g/mol
Exact Mass451.07
IUPAC NameN-(2-chloro-4-fluorophenyl)-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)Nc4ccc(F)cc4Cl)c3s2)C1
InChIInChI=1S/C19H19ClFN5OS2/c1-11-3-2-6-26(8-11)19-25-17-16(29-19)18(23-10-22-17)28-9-15(27)24-14-5-4-12(21)7-13(14)20/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,24,27)/t11-/m1/s1
InChIKeyJFTXONUOXHRCLP-LLVKDONJSA-N
XLogP4.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-Dichlorophenyl)-1-{5,6-dimethylthieno[2,3-D]pyrimidin-4-YL}piperidine-4-carboxamide
CID 24979170
N-(3-Chloro-4-fluorophenyl)-7-{(2E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 25221099
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
N-[2-(2-chloroanilino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 24817984
N-(2-Chloro-4-fluorophenyl)-1-{5,6-dimethylthieno[2,3-D]pyrimidin-4-YL}piperidine-4-carboxamide
CID 25162692
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 86302282
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
CID 86302308
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butanamide
CID 90655151
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 90655166
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide
CID 90655167
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide
CID 90655170
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4-fluoropiperidin-1-yl)but-2-enamide
CID 90655173

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-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)Nc4ccc(F)cc4Cl)c3s2)C1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is JFTXONUOXHRCLP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClFN5OS2/c1-11-3-2-6-26(8-11)19-25-17-16(29-19)18(23-10-22-17)28-9-15(27)24-14-5-4-12(21)7-13(14)20/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,24,27)/t11-/m1/s1.
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 451.98 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 93072215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).