propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate

C27H40N3O5PS — CID 156832426

IUPACpropan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
SMILESCCP(=O)(CC)c1cc(NC(=O)OC(C)C)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
InChIInChI=1S/C27H40N3O5PS/c1-7-36(33,8-2)23-15-21(30-27(32)35-18(5)6)13-14-22(23)24-16-28-25(37-24)19-9-11-20(12-10-19)29-26(31)34-17(3)4/h13-20H,7-12H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyNFBJDFHJSJHCAT-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.96
Rot. Bonds9

About propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate

propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 156832426) has the molecular formula C27H40N3O5PS and a molecular weight of 549.67 g/mol. Its IUPAC name is propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
PubChem CID156832426
Molecular FormulaC27H40N3O5PS
Molecular Weight549.67 g/mol
Exact Mass549.24
IUPAC Namepropan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
SMILESCCP(=O)(CC)c1cc(NC(=O)OC(C)C)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
InChIInChI=1S/C27H40N3O5PS/c1-7-36(33,8-2)23-15-21(30-27(32)35-18(5)6)13-14-22(23)24-16-28-25(37-24)19-9-11-20(12-10-19)29-26(31)34-17(3)4/h13-20H,7-12H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyNFBJDFHJSJHCAT-UHFFFAOYSA-N
XLogP6.96
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 170312191
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
[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-amino-2-fluorophenyl)-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263311
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-[4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-3-propan-2-ylsulfanylphenyl]carbamate
CID 166513629
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-[2-fluoro-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 169263363
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-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 156832426) is propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate is CCP(=O)(CC)c1cc(NC(=O)OC(C)C)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.
What is the InChIKey of propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?
The InChIKey is NFBJDFHJSJHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N3O5PS/c1-7-36(33,8-2)23-15-21(30-27(32)35-18(5)6)13-14-22(23)24-16-28-25(37-24)19-9-11-20(12-10-19)29-26(31)34-17(3)4/h13-20H,7-12H2,1-6H3,(H,29,31)(H,30,32).
What are the key properties of propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate?
propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 549.67 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 156832426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).