tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate

C19H24ClN3O4 — CID 166158864

IUPACtert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-19(2,3)27-18(25)21-13-7-4-11(5-8-13)16(24)23-17-22-14-10-12(20)6-9-15(14)26-17/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyTWJPOQDEPDLBNB-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate (PubChem CID 166158864) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate
PubChem CID166158864
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nametert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-19(2,3)27-18(25)21-13-7-4-11(5-8-13)16(24)23-17-22-14-10-12(20)6-9-15(14)26-17/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyTWJPOQDEPDLBNB-UHFFFAOYSA-N
XLogP4.50
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate (CID 166158864) is tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate?
The InChIKey is TWJPOQDEPDLBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-19(2,3)27-18(25)21-13-7-4-11(5-8-13)16(24)23-17-22-14-10-12(20)6-9-15(14)26-17/h6,9-11,13H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate has a molecular weight of 393.87 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 166158864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).