4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide

C29H29N3O3 — CID 90156726

IUPAC4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide
SMILESCCNC(=O)[C@H]1CC[C@@H](N(Cc2ccccc2)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C29H29N3O3/c1-2-30-27(33)23-16-17-24(18-23)32(19-20-8-4-3-5-9-20)29(34)22-14-12-21(13-15-22)28-31-25-10-6-7-11-26(25)35-28/h3-15,23-24H,2,16-19H2,1H3,(H,30,33)/t23-,24+/m0/s1
InChIKeyNZEBMIGTLRSAEC-BJKOFHAPSA-N
MW467.57 g/mol
LogP5.44
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide

4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide (PubChem CID 90156726) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide
PubChem CID90156726
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide
SMILESCCNC(=O)[C@H]1CC[C@@H](N(Cc2ccccc2)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C29H29N3O3/c1-2-30-27(33)23-16-17-24(18-23)32(19-20-8-4-3-5-9-20)29(34)22-14-12-21(13-15-22)28-31-25-10-6-7-11-26(25)35-28/h3-15,23-24H,2,16-19H2,1H3,(H,30,33)/t23-,24+/m0/s1
InChIKeyNZEBMIGTLRSAEC-BJKOFHAPSA-N
XLogP5.44
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide (CID 90156726) is 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide is CCNC(=O)[C@H]1CC[C@@H](N(Cc2ccccc2)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide?
The InChIKey is NZEBMIGTLRSAEC-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-2-30-27(33)23-16-17-24(18-23)32(19-20-8-4-3-5-9-20)29(34)22-14-12-21(13-15-22)28-31-25-10-6-7-11-26(25)35-28/h3-15,23-24H,2,16-19H2,1H3,(H,30,33)/t23-,24+/m0/s1.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide?
4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide is sourced from PubChem (CID 90156726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).