N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C20H18FN3O2S2 — CID 42371101

IUPACN-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)NC[C@H]2Cc3cc(F)cc(-c4cccnc4)c3O2)n1
InChIInChI=1S/C20H18FN3O2S2/c1-12-10-27-20(24-12)28-11-18(25)23-9-16-6-14-5-15(21)7-17(19(14)26-16)13-3-2-4-22-8-13/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeySQTAEDDHOCUPCW-MRXNPFEDSA-N
MW415.52 g/mol
LogP3.86
Rot. Bonds6

About N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 42371101) has the molecular formula C20H18FN3O2S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID42371101
Molecular FormulaC20H18FN3O2S2
Molecular Weight415.52 g/mol
Exact Mass415.08
IUPAC NameN-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCc1csc(SCC(=O)NC[C@H]2Cc3cc(F)cc(-c4cccnc4)c3O2)n1
InChIInChI=1S/C20H18FN3O2S2/c1-12-10-27-20(24-12)28-11-18(25)23-9-16-6-14-5-15(21)7-17(19(14)26-16)13-3-2-4-22-8-13/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeySQTAEDDHOCUPCW-MRXNPFEDSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[[(2R)-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42171143
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45166677
(1R)-N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 42340244
N-[[(2S)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide
CID 42340527
N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 45167267
N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 26342022
N-[[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45180127
2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45176529
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45182302
(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42368240
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45242280
2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45169128

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 42371101) is N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is Cc1csc(SCC(=O)NC[C@H]2Cc3cc(F)cc(-c4cccnc4)c3O2)n1.
What is the InChIKey of N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is SQTAEDDHOCUPCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18FN3O2S2/c1-12-10-27-20(24-12)28-11-18(25)23-9-16-6-14-5-15(21)7-17(19(14)26-16)13-3-2-4-22-8-13/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 42371101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).