tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate

C19H18ClF2N5O3S — CID 86713771

IUPACtert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C19H18ClF2N5O3S/c1-19(2,3)30-18(29)26-17-13(15(28)24-11-8-23-27(4)14(11)20)25-16(31-17)12-9(21)6-5-7-10(12)22/h5-8H,1-4H3,(H,24,28)(H,26,29)
InChIKeyZGMYWMHTILITGS-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate

tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 86713771) has the molecular formula C19H18ClF2N5O3S and a molecular weight of 469.90 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
PubChem CID86713771
Molecular FormulaC19H18ClF2N5O3S
Molecular Weight469.90 g/mol
Exact Mass469.08
IUPAC Nametert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C19H18ClF2N5O3S/c1-19(2,3)30-18(29)26-17-13(15(28)24-11-8-23-27(4)14(11)20)25-16(31-17)12-9(21)6-5-7-10(12)22/h5-8H,1-4H3,(H,24,28)(H,26,29)
InChIKeyZGMYWMHTILITGS-UHFFFAOYSA-N
XLogP5.07
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680034
tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86658428
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[5-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 151116040
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-[(4R)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680098
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726652
tert-butyl N-[2-(2-fluorophenyl)-4-[[1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxabicyclo[3.2.1]octan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86713802
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123432253
tert-butyl N-[4-carbamoyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 141395789
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726701
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123470899
tert-butyl N-[4-[[1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 162546107
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate (CID 86713771) is tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
The InChIKey is ZGMYWMHTILITGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O3S/c1-19(2,3)30-18(29)26-17-13(15(28)24-11-8-23-27(4)14(11)20)25-16(31-17)12-9(21)6-5-7-10(12)22/h5-8H,1-4H3,(H,24,28)(H,26,29).
What are the key properties of tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 469.90 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86713771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).