prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

C21H22N6O2S — CID 10180587

IUPACprop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1
InChIInChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)
InChIKeyDJDJEDRAXXHMHQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.44
Rot. Bonds6

About prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 10180587) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID10180587
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Nameprop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1
InChIInChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)
InChIKeyDJDJEDRAXXHMHQ-UHFFFAOYSA-N
XLogP3.44
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Methyl ({5-[4-(4-Hydroxypiperidin-1-Yl)-2-Phenyl-1,3-Thiazol-5-Yl]-1h-Pyrazol-3-Yl}methyl)carbamate
CID 44608008
but-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
CID 10137928
methyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
CID 10157715
N-ethyl-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 10271259
but-2-ynyl N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
CID 46889242
3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 127043438
3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 127043626
3-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 127045226
[4-(2-{2-[3-(5-tert-Butyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-carbamic acid ethyl ester
CID 151056535
methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
CID 9843760
4-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-N-(1H-pyrazol-5-yl)-1,3-thiazol-2-amine
CID 11473336
tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
CID 21354786

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (CID 10180587) is prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is C#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1.
What is the InChIKey of prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is DJDJEDRAXXHMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26).
What are the key properties of prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 422.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 10180587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).