propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C28H36N4O4S2 — CID 155115417

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(-c4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C28H36N4O4S2/c1-18(2)36-27(33)31-22-11-8-19(9-12-22)26-30-17-24(37-26)23-13-10-20(21-7-6-14-29-16-21)15-25(23)38(34,35)32-28(3,4)5/h6-7,10,13-19,22,32H,8-9,11-12H2,1-5H3,(H,31,33)
InChIKeyMBMQMJFUCYGPMF-UHFFFAOYSA-N
MW556.75 g/mol
LogP6.11
Rot. Bonds7

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 155115417) has the molecular formula C28H36N4O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID155115417
Molecular FormulaC28H36N4O4S2
Molecular Weight556.75 g/mol
Exact Mass556.22
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(-c4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C28H36N4O4S2/c1-18(2)36-27(33)31-22-11-8-19(9-12-22)26-30-17-24(37-26)23-13-10-20(21-7-6-14-29-16-21)15-25(23)38(34,35)32-28(3,4)5/h6-7,10,13-19,22,32H,8-9,11-12H2,1-5H3,(H,31,33)
InChIKeyMBMQMJFUCYGPMF-UHFFFAOYSA-N
XLogP6.11
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(6-cyano-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115435
propan-2-yl N-[4-[5-[4-(1-benzofuran-5-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115427
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115440
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methyl-1H-indol-6-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115312
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid
CID 154976441
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl carbonochloridate
CID 158526795
tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate
CID 166513638
N-tert-butyl-2-methyl-5-(3-methylbutoxy)benzenesulfonamide;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 157370403
propan-2-yl N-[4-[5-[6-(tert-butylsulfamoyl)-2-[ethylamino(hydroxy)methyl]-1H-indol-5-yl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262783
propan-2-yl N-[4-[5-[2-(2,2-dimethylpropylsulfonyl)-4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155158279

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 155115417) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(-c4cccnc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is MBMQMJFUCYGPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S2/c1-18(2)36-27(33)31-22-11-8-19(9-12-22)26-30-17-24(37-26)23-13-10-20(21-7-6-14-29-16-21)15-25(23)38(34,35)32-28(3,4)5/h6-7,10,13-19,22,32H,8-9,11-12H2,1-5H3,(H,31,33).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 556.75 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155115417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).