1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate

C21H21FN4O2S — CID 142707014

IUPAC1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NCC1CCN(c2ccc(-c3ccc(F)cc3)cn2)C1)OCc1nccs1
InChIInChI=1S/C21H21FN4O2S/c22-18-4-1-16(2-5-18)17-3-6-19(24-12-17)26-9-7-15(13-26)11-25-21(27)28-14-20-23-8-10-29-20/h1-6,8,10,12,15H,7,9,11,13-14H2,(H,25,27)
InChIKeyQBTYKTDLEKZXFR-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.10
Rot. Bonds6

About 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate

1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 142707014) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID142707014
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NCC1CCN(c2ccc(-c3ccc(F)cc3)cn2)C1)OCc1nccs1
InChIInChI=1S/C21H21FN4O2S/c22-18-4-1-16(2-5-18)17-3-6-19(24-12-17)26-9-7-15(13-26)11-25-21(27)28-14-20-23-8-10-29-20/h1-6,8,10,12,15H,7,9,11,13-14H2,(H,25,27)
InChIKeyQBTYKTDLEKZXFR-UHFFFAOYSA-N
XLogP4.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Pyridin-2-yl-8-[[[5-(1,3-thiazol-2-yl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44159473
(4S)-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347633
US9434719, 440 as TFA salt
CID 90452094
US9688672, Example 428
CID 129286851
US9688672, Example 440
CID 129286852
US11407737, Example 15
CID 162764875
N-[[(5S)-3-[3-fluoro-4-[4-(5-thiophen-3-yl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11511600
N-[[(5S)-3-[3-fluoro-4-[4-(5-thiophen-2-yl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11555035
Ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 22486126
1,3-thiazol-4-ylmethyl N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 44623659
1,3-thiazol-2-ylmethyl N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 44623660
1,3-thiazol-5-ylmethyl N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 44623697

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate (CID 142707014) is 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate is O=C(NCC1CCN(c2ccc(-c3ccc(F)cc3)cn2)C1)OCc1nccs1.
What is the InChIKey of 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is QBTYKTDLEKZXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-18-4-1-16(2-5-18)17-3-6-19(24-12-17)26-9-7-15(13-26)11-25-21(27)28-14-20-23-8-10-29-20/h1-6,8,10,12,15H,7,9,11,13-14H2,(H,25,27).
What are the key properties of 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate?
1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl N-[[1-[5-(4-fluorophenyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 142707014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).