1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one

C23H31N3O2S — CID 24803926

IUPAC1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
SMILESCC(=O)CN1CCc2nc(-c3ccc(OCCCN4CCC[C@H]4C)cc3)sc2C1
InChIInChI=1S/C23H31N3O2S/c1-17-5-3-11-26(17)12-4-14-28-20-8-6-19(7-9-20)23-24-21-10-13-25(15-18(2)27)16-22(21)29-23/h6-9,17H,3-5,10-16H2,1-2H3/t17-/m1/s1
InChIKeyBDRYUWZMKCAKGL-QGZVFWFLSA-N
MW413.59 g/mol
LogP4.01
Rot. Bonds8

About 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one

1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one (PubChem CID 24803926) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
PubChem CID24803926
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one
SMILESCC(=O)CN1CCc2nc(-c3ccc(OCCCN4CCC[C@H]4C)cc3)sc2C1
InChIInChI=1S/C23H31N3O2S/c1-17-5-3-11-26(17)12-4-14-28-20-8-6-19(7-9-20)23-24-21-10-13-25(15-18(2)27)16-22(21)29-23/h6-9,17H,3-5,10-16H2,1-2H3/t17-/m1/s1
InChIKeyBDRYUWZMKCAKGL-QGZVFWFLSA-N
XLogP4.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one with MolForge

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Related Compounds

2-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]acetic acid
CID 68700986
N-ethyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxamide
CID 68701356
[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl]-morpholin-4-ylmethanone
CID 59143744
(4,4-difluoropiperidin-1-yl)-[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanone
CID 68501078
4-[[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-4-yl]sulfonyl]morpholine
CID 24803096
1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 68503480
tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68698246
2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide
CID 71561651
1-[2-[(2R)-1-[3-(4-methylphenoxy)propyl]pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92557963
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
2-ethyl-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 68715359
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one?
The IUPAC name of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one (CID 24803926) is 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one?
The canonical SMILES for 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one is CC(=O)CN1CCc2nc(-c3ccc(OCCCN4CCC[C@H]4C)cc3)sc2C1.
What is the InChIKey of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one?
The InChIKey is BDRYUWZMKCAKGL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17-5-3-11-26(17)12-4-14-28-20-8-6-19(7-9-20)23-24-21-10-13-25(15-18(2)27)16-22(21)29-23/h6-9,17H,3-5,10-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one?
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one has a molecular weight of 413.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 24803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).