N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide

C29H31N3O6 — CID 10118698

IUPACN-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)c2cc3cc(OC)ccc3o2)CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H31N3O6/c1-3-9-21(25(33)27-30-20-10-5-6-11-23(20)38-27)31-28(35)29(14-7-4-8-15-29)32-26(34)24-17-18-16-19(36-2)12-13-22(18)37-24/h5-6,10-13,16-17,21H,3-4,7-9,14-15H2,1-2H3,(H,31,35)(H,32,34)/t21-/m0/s1
InChIKeyPHCRHQDOPLCKNO-NRFANRHFSA-N
MW517.58 g/mol
LogP5.18
Rot. Bonds9

About N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide

N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide (PubChem CID 10118698) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide
PubChem CID10118698
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC NameN-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)c2cc3cc(OC)ccc3o2)CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H31N3O6/c1-3-9-21(25(33)27-30-20-10-5-6-11-23(20)38-27)31-28(35)29(14-7-4-8-15-29)32-26(34)24-17-18-16-19(36-2)12-13-22(18)37-24/h5-6,10-13,16-17,21H,3-4,7-9,14-15H2,1-2H3,(H,31,35)(H,32,34)/t21-/m0/s1
InChIKeyPHCRHQDOPLCKNO-NRFANRHFSA-N
XLogP5.18
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide (CID 10118698) is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide is CCC[C@H](NC(=O)C1(NC(=O)c2cc3cc(OC)ccc3o2)CCCCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is PHCRHQDOPLCKNO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-3-9-21(25(33)27-30-20-10-5-6-11-23(20)38-27)31-28(35)29(14-7-4-8-15-29)32-26(34)24-17-18-16-19(36-2)12-13-22(18)37-24/h5-6,10-13,16-17,21H,3-4,7-9,14-15H2,1-2H3,(H,31,35)(H,32,34)/t21-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide?
N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-5-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10118698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).