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

C31H39FN6O6S — CID 86713802

IUPACtert-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
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2NC(=O)OC(C)(C)C)c1C12CCC(NC(=O)OC(C)(C)C)C(CC1)O2
InChIInChI=1S/C31H39FN6O6S/c1-29(2,3)43-27(40)35-19-12-14-31(15-13-21(19)42-31)23-20(16-33-38(23)7)34-24(39)22-26(37-28(41)44-30(4,5)6)45-25(36-22)17-10-8-9-11-18(17)32/h8-11,16,19,21H,12-15H2,1-7H3,(H,34,39)(H,35,40)(H,37,41)
InChIKeyDEADNDVZFBYZPN-UHFFFAOYSA-N
MW642.75 g/mol
LogP6.34
Rot. Bonds6

About 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

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 (PubChem CID 86713802) has the molecular formula C31H39FN6O6S and a molecular weight of 642.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86713802
Molecular FormulaC31H39FN6O6S
Molecular Weight642.75 g/mol
Exact Mass642.26
IUPAC Nametert-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
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2NC(=O)OC(C)(C)C)c1C12CCC(NC(=O)OC(C)(C)C)C(CC1)O2
InChIInChI=1S/C31H39FN6O6S/c1-29(2,3)43-27(40)35-19-12-14-31(15-13-21(19)42-31)23-20(16-33-38(23)7)34-24(39)22-26(37-28(41)44-30(4,5)6)45-25(36-22)17-10-8-9-11-18(17)32/h8-11,16,19,21H,12-15H2,1-7H3,(H,34,39)(H,35,40)(H,37,41)
InChIKeyDEADNDVZFBYZPN-UHFFFAOYSA-N
XLogP6.34
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86713771
tert-butyl N-[4-carbamoyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 141395789
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-[[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-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 162546105
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-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 58464904
tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 58464836
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
5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464757
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2NC(=O)OC(C)(C)C)c1C12CCC(NC(=O)OC(C)(C)C)C(CC1)O2.
What is the InChIKey of 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?
The InChIKey is DEADNDVZFBYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O6S/c1-29(2,3)43-27(40)35-19-12-14-31(15-13-21(19)42-31)23-20(16-33-38(23)7)34-24(39)22-26(37-28(41)44-30(4,5)6)45-25(36-22)17-10-8-9-11-18(17)32/h8-11,16,19,21H,12-15H2,1-7H3,(H,34,39)(H,35,40)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 642.75 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86713802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).