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

C22H24N6O2S — CID 10137928

IUPACbut-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1
InChIInChI=1S/C22H24N6O2S/c1-2-3-12-30-22(29)24-15-17-13-18(27-26-17)19-20(28-10-5-4-6-11-28)25-21(31-19)16-8-7-9-23-14-16/h7-9,13-14H,4-6,10-12,15H2,1H3,(H,24,29)(H,26,27)
InChIKeyYZJCXXXSLPYWBI-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.84
Rot. Bonds6

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

but-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 10137928) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is but-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 Namebut-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID10137928
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Namebut-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1
InChIInChI=1S/C22H24N6O2S/c1-2-3-12-30-22(29)24-15-17-13-18(27-26-17)19-20(28-10-5-4-6-11-28)25-21(31-19)16-8-7-9-23-14-16/h7-9,13-14H,4-6,10-12,15H2,1H3,(H,24,29)(H,26,27)
InChIKeyYZJCXXXSLPYWBI-UHFFFAOYSA-N
XLogP3.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-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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Related Compounds

Prop-2-Yn-1-Yl {[5-(4-Piperidin-1-Yl-2-Pyridin-3-Yl-1,3-Thiazol-5-Yl)-1h-Pyrazol-3-Yl]methyl}carbamate
CID 10180587
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 71555618
Methyl ({5-[4-(4-Hydroxypiperidin-1-Yl)-2-Phenyl-1,3-Thiazol-5-Yl]-1h-Pyrazol-3-Yl}methyl)carbamate
CID 44608008
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-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 127043437
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
3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 127045233
1-[(4-amino-1,3-thiazol-2-yl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044789

Frequently Asked Questions

What is the IUPAC name of but-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 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) is but-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 but-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 but-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1.
What is the InChIKey of but-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 YZJCXXXSLPYWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-2-3-12-30-22(29)24-15-17-13-18(27-26-17)19-20(28-10-5-4-6-11-28)25-21(31-19)16-8-7-9-23-14-16/h7-9,13-14H,4-6,10-12,15H2,1H3,(H,24,29)(H,26,27).
What are the key properties of but-2-ynyl N-[[3-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
but-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 436.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-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 10137928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).