[4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate

C26H35N5O5S2 — CID 175354467

IUPAC[4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate
SMILESCC(C)C1(OC(N)=O)CCC(c2ncc(-c3ccc(Nc4ccno4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C26H35N5O5S2/c1-16(2)26(35-24(27)32)11-8-17(9-12-26)23-28-15-20(37-23)19-7-6-18(30-22-10-13-29-36-22)14-21(19)38(33,34)31-25(3,4)5/h6-7,10,13-17,30-31H,8-9,11-12H2,1-5H3,(H2,27,32)
InChIKeyQRXYMKFJZGCILI-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.77
Rot. Bonds8

About [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate

[4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate (PubChem CID 175354467) has the molecular formula C26H35N5O5S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate
PubChem CID175354467
Molecular FormulaC26H35N5O5S2
Molecular Weight561.73 g/mol
Exact Mass561.21
IUPAC Name[4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate
SMILESCC(C)C1(OC(N)=O)CCC(c2ncc(-c3ccc(Nc4ccno4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1
InChIInChI=1S/C26H35N5O5S2/c1-16(2)26(35-24(27)32)11-8-17(9-12-26)23-28-15-20(37-23)19-7-6-18(30-22-10-13-29-36-22)14-21(19)38(33,34)31-25(3,4)5/h6-7,10,13-17,30-31H,8-9,11-12H2,1-5H3,(H2,27,32)
InChIKeyQRXYMKFJZGCILI-UHFFFAOYSA-N
XLogP5.77
TPSA149.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
CID 175043481
[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
CID 175045178
oxetan-3-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115442
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 138464898
1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 155429207
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
CID 139295979
tert-butyl 3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]anilino]pyrazole-1-carboxylate
CID 166513638
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
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
[4-[5-[2-(tert-butylsulfamoyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 155100743
[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid
CID 154976450
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115313

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate?
The IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate (CID 175354467) is [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate.
What is the SMILES notation for [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate?
The canonical SMILES for [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate is CC(C)C1(OC(N)=O)CCC(c2ncc(-c3ccc(Nc4ccno4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.
What is the InChIKey of [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate?
The InChIKey is QRXYMKFJZGCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5S2/c1-16(2)26(35-24(27)32)11-8-17(9-12-26)23-28-15-20(37-23)19-7-6-18(30-22-10-13-29-36-22)14-21(19)38(33,34)31-25(3,4)5/h6-7,10,13-17,30-31H,8-9,11-12H2,1-5H3,(H2,27,32).
What are the key properties of [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate?
[4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate has a molecular weight of 561.73 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(tert-butylsulfamoyl)-4-(1,2-oxazol-5-ylamino)phenyl]-1,3-thiazol-2-yl]-1-propan-2-ylcyclohexyl] carbamate is sourced from PubChem (CID 175354467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).