4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide

C25H29N3O3 — CID 75203997

IUPAC4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C25H29N3O3/c1-4-16(2)26-23(29)19-13-14-20(15-19)28(3)25(30)18-11-9-17(10-12-18)24-27-21-7-5-6-8-22(21)31-24/h5-12,16,19-20H,4,13-15H2,1-3H3,(H,26,29)/t16-,19-,20+/m0/s1
InChIKeyXFJAIQALDVPRMJ-FFZOFVMBSA-N
MW419.53 g/mol
LogP4.65
Rot. Bonds6

About 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide

4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide (PubChem CID 75203997) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide
PubChem CID75203997
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C25H29N3O3/c1-4-16(2)26-23(29)19-13-14-20(15-19)28(3)25(30)18-11-9-17(10-12-18)24-27-21-7-5-6-8-22(21)31-24/h5-12,16,19-20H,4,13-15H2,1-3H3,(H,26,29)/t16-,19-,20+/m0/s1
InChIKeyXFJAIQALDVPRMJ-FFZOFVMBSA-N
XLogP4.65
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.65
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-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide (CID 75203997) is 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide is CC[C@H](C)NC(=O)[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide?
The InChIKey is XFJAIQALDVPRMJ-FFZOFVMBSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-16(2)26-23(29)19-13-14-20(15-19)28(3)25(30)18-11-9-17(10-12-18)24-27-21-7-5-6-8-22(21)31-24/h5-12,16,19-20H,4,13-15H2,1-3H3,(H,26,29)/t16-,19-,20+/m0/s1.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide?
4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 4.65, 6 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-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide is sourced from PubChem (CID 75203997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).