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

C19H19N5O3S — CID 46889241

IUPACbut-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2COC)n[nH]1
InChIInChI=1S/C19H19N5O3S/c1-3-4-8-27-19(25)21-11-14-9-15(24-23-14)17-16(12-26-2)22-18(28-17)13-6-5-7-20-10-13/h5-7,9-10H,8,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyZVCUNNWEDQTZPS-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.99
Rot. Bonds7

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

but-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 46889241) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is but-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namebut-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID46889241
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Namebut-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2COC)n[nH]1
InChIInChI=1S/C19H19N5O3S/c1-3-4-8-27-19(25)21-11-14-9-15(24-23-14)17-16(12-26-2)22-18(28-17)13-6-5-7-20-10-13/h5-7,9-10H,8,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyZVCUNNWEDQTZPS-UHFFFAOYSA-N
XLogP2.99
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl N-[[3-[4-(methoxymethyl)-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-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate (CID 46889241) is but-2-ynyl N-[[3-[4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate is CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2COC)n[nH]1.
What is the InChIKey of but-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is ZVCUNNWEDQTZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-3-4-8-27-19(25)21-11-14-9-15(24-23-14)17-16(12-26-2)22-18(28-17)13-6-5-7-20-10-13/h5-7,9-10H,8,11-12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of but-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
but-2-ynyl N-[[3-[4-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 397.46 g/mol, XLogP of 2.99, 7 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-(methoxymethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 46889241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).