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

C24H27N5O4 — CID 10114749

IUPACN-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)c2cnccn2)CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H27N5O4/c1-2-8-17(20(30)22-27-16-9-4-5-10-19(16)33-22)28-23(32)24(11-6-3-7-12-24)29-21(31)18-15-25-13-14-26-18/h4-5,9-10,13-15,17H,2-3,6-8,11-12H2,1H3,(H,28,32)(H,29,31)/t17-/m0/s1
InChIKeyMLTACICFUAPUMH-KRWDZBQOSA-N
MW449.51 g/mol
LogP3.22
Rot. Bonds8

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

N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide (PubChem CID 10114749) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide
PubChem CID10114749
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)c2cnccn2)CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C24H27N5O4/c1-2-8-17(20(30)22-27-16-9-4-5-10-19(16)33-22)28-23(32)24(11-6-3-7-12-24)29-21(31)18-15-25-13-14-26-18/h4-5,9-10,13-15,17H,2-3,6-8,11-12H2,1H3,(H,28,32)(H,29,31)/t17-/m0/s1
InChIKeyMLTACICFUAPUMH-KRWDZBQOSA-N
XLogP3.22
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.22
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]pyrazine-2-carboxamide?
The IUPAC name of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide (CID 10114749) is N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide is CCC[C@H](NC(=O)C1(NC(=O)c2cnccn2)CCCCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide?
The InChIKey is MLTACICFUAPUMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-2-8-17(20(30)22-27-16-9-4-5-10-19(16)33-22)28-23(32)24(11-6-3-7-12-24)29-21(31)18-15-25-13-14-26-18/h4-5,9-10,13-15,17H,2-3,6-8,11-12H2,1H3,(H,28,32)(H,29,31)/t17-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide?
N-[1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]carbamoyl]cyclohexyl]pyrazine-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.22, 8 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]pyrazine-2-carboxamide is sourced from PubChem (CID 10114749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).