propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C23H32FN5O2S — CID 169263435

IUPACpropan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)/N=C(\N)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(F)c1
InChIInChI=1S/C23H32FN5O2S/c1-13(2)27-22(25)28-17-9-10-18(19(24)11-17)20-12-26-21(32-20)15-5-7-16(8-6-15)29-23(30)31-14(3)4/h9-16H,5-8H2,1-4H3,(H,29,30)(H3,25,27,28)
InChIKeyCSNVYDSZTHYSEO-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.24
Rot. Bonds6

About propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 169263435) has the molecular formula C23H32FN5O2S and a molecular weight of 461.61 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID169263435
Molecular FormulaC23H32FN5O2S
Molecular Weight461.61 g/mol
Exact Mass461.23
IUPAC Namepropan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCC(C)/N=C(\N)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(F)c1
InChIInChI=1S/C23H32FN5O2S/c1-13(2)27-22(25)28-17-9-10-18(19(24)11-17)20-12-26-21(32-20)15-5-7-16(8-6-15)29-23(30)31-14(3)4/h9-16H,5-8H2,1-4H3,(H,29,30)(H3,25,27,28)
InChIKeyCSNVYDSZTHYSEO-UHFFFAOYSA-N
XLogP5.24
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[4-[5-(4-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
propan-2-yl N-[4-[5-[2-fluoro-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263363
propan-2-yl N-[3-acetamido-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361875
propan-2-yl N-[3-methoxy-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361952
[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 170312191
propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 156832426
propan-2-yl N-[4-[5-(4-methyl-2-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262003
propan-2-yl N-[3-cyclopropylsulfanyl-4-[2-[4-(methylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 167263056
propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169228286
[3-(1-ethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamic acid
CID 175354389
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 169263435) is propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)/N=C(\N)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(F)c1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is CSNVYDSZTHYSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O2S/c1-13(2)27-22(25)28-17-9-10-18(19(24)11-17)20-12-26-21(32-20)15-5-7-16(8-6-15)29-23(30)31-14(3)4/h9-16H,5-8H2,1-4H3,(H,29,30)(H3,25,27,28).
What are the key properties of propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 461.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 169263435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).