tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate

C29H29F2N5O3S — CID 86726654

IUPACtert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3ccccc23)C1
InChIInChI=1S/C29H29F2N5O3S/c1-29(2,3)39-28(38)33-17-8-7-13-36(15-17)25-18-9-4-5-12-21(18)32-14-22(25)34-26(37)23-16-40-27(35-23)24-19(30)10-6-11-20(24)31/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,33,38)(H,34,37)/t17-/m0/s1
InChIKeyGIVQRSCYMZBGQP-KRWDZBQOSA-N
MW565.65 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate (PubChem CID 86726654) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
PubChem CID86726654
Molecular FormulaC29H29F2N5O3S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC Nametert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3ccccc23)C1
InChIInChI=1S/C29H29F2N5O3S/c1-29(2,3)39-28(38)33-17-8-7-13-36(15-17)25-18-9-4-5-12-21(18)32-14-22(25)34-26(37)23-16-40-27(35-23)24-19(30)10-6-11-20(24)31/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,33,38)(H,34,37)/t17-/m0/s1
InChIKeyGIVQRSCYMZBGQP-KRWDZBQOSA-N
XLogP6.38
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
tert-butyl N-[(3S)-1-[3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 58182165
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
5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]indazole-7-carboxylic acid
CID 139413847
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[1-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87669835
tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760
[(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
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
CID 167658285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3ccccc23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is GIVQRSCYMZBGQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-29(2,3)39-28(38)33-17-8-7-13-36(15-17)25-18-9-4-5-12-21(18)32-14-22(25)34-26(37)23-16-40-27(35-23)24-19(30)10-6-11-20(24)31/h4-6,9-12,14,16-17H,7-8,13,15H2,1-3H3,(H,33,38)(H,34,37)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 565.65 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86726654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).