[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

C21H27N5O5S — CID 170312191

IUPAC[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(NC(N)=O)c1
InChIInChI=1S/C21H27N5O5S/c1-11(2)31-21(30)25-14-7-8-15(16(9-14)26-19(22)27)17-10-23-18(32-17)12-3-5-13(6-4-12)24-20(28)29/h7-13,24H,3-6H2,1-2H3,(H,25,30)(H,28,29)(H3,22,26,27)
InChIKeyWPJYLUZRUGISHW-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.55
Rot. Bonds6

About [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 170312191) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
PubChem CID170312191
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(NC(N)=O)c1
InChIInChI=1S/C21H27N5O5S/c1-11(2)31-21(30)25-14-7-8-15(16(9-14)26-19(22)27)17-10-23-18(32-17)12-3-5-13(6-4-12)24-20(28)29/h7-13,24H,3-6H2,1-2H3,(H,25,30)(H,28,29)(H3,22,26,27)
InChIKeyWPJYLUZRUGISHW-UHFFFAOYSA-N
XLogP4.55
TPSA155.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[3-cyclopropylsulfanyl-4-[2-[4-(methylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 167263056
propan-2-yl N-[4-[5-[2-fluoro-4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263435
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-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 168724962
propan-2-yl N-[4-[5-(4-methyl-2-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262003
propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate
CID 169263334
[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-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate
CID 166513629

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (CID 170312191) is [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(NC(N)=O)c1.
What is the InChIKey of [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The InChIKey is WPJYLUZRUGISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-11(2)31-21(30)25-14-7-8-15(16(9-14)26-19(22)27)17-10-23-18(32-17)12-3-5-13(6-4-12)24-20(28)29/h7-13,24H,3-6H2,1-2H3,(H,25,30)(H,28,29)(H3,22,26,27).
What are the key properties of [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 461.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 170312191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).