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

C34H38F2N6O5S — CID 86726652

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2ccccc2c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H38F2N6O5S/c1-33(2,3)46-31(44)38-19-11-10-16-42(18-19)27-20-12-7-8-15-23(20)37-17-24(27)39-28(43)26-30(41-32(45)47-34(4,5)6)48-29(40-26)25-21(35)13-9-14-22(25)36/h7-9,12-15,17,19H,10-11,16,18H2,1-6H3,(H,38,44)(H,39,43)(H,41,45)/t19-/m0/s1
InChIKeyPXIYRQXWXMOCJB-IBGZPJMESA-N
MW680.78 g/mol
LogP7.73
Rot. Bonds6

About 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

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 (PubChem CID 86726652) has the molecular formula C34H38F2N6O5S and a molecular weight of 680.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86726652
Molecular FormulaC34H38F2N6O5S
Molecular Weight680.78 g/mol
Exact Mass680.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2ccccc2c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H38F2N6O5S/c1-33(2,3)46-31(44)38-19-11-10-16-42(18-19)27-20-12-7-8-15-23(20)37-17-24(27)39-28(43)26-30(41-32(45)47-34(4,5)6)48-29(40-26)25-21(35)13-9-14-22(25)36/h7-9,12-15,17,19H,10-11,16,18H2,1-6H3,(H,38,44)(H,39,43)(H,41,45)/t19-/m0/s1
InChIKeyPXIYRQXWXMOCJB-IBGZPJMESA-N
XLogP7.73
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
CID 86726654
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-[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-[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-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 86726672
N-[4-(3-aminopiperidin-1-yl)quinolin-3-yl]-5-methyl-2-(2-methyl-6-phosphanylphenyl)-1,3-thiazole-4-carboxamide
CID 126486321
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-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86713771
[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 172789070
5-amino-N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2ccccc2c1N1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is PXIYRQXWXMOCJB-IBGZPJMESA-N. The full InChI is InChI=1S/C34H38F2N6O5S/c1-33(2,3)46-31(44)38-19-11-10-16-42(18-19)27-20-12-7-8-15-23(20)37-17-24(27)39-28(43)26-30(41-32(45)47-34(4,5)6)48-29(40-26)25-21(35)13-9-14-22(25)36/h7-9,12-15,17,19H,10-11,16,18H2,1-6H3,(H,38,44)(H,39,43)(H,41,45)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.78 g/mol, XLogP of 7.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86726652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).