4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide

C25H31N3O3 — CID 123989616

IUPAC4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide
SMILESCCC(C)NC(O)C1CCC(N(C)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C25H31N3O3/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/h5-12,16,19-20,23,26,29H,4,13-15H2,1-3H3
InChIKeyYFNRVWGWRVHGHW-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.44
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide

4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide (PubChem CID 123989616) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide
PubChem CID123989616
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide
SMILESCCC(C)NC(O)C1CCC(N(C)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C25H31N3O3/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/h5-12,16,19-20,23,26,29H,4,13-15H2,1-3H3
InChIKeyYFNRVWGWRVHGHW-UHFFFAOYSA-N
XLogP4.44
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[[(2S)-butan-2-yl]carbamoyl]cyclopentyl]-N-methylbenzamide
CID 75203997
4-(1,3-benzoxazol-2-yl)-N-methyl-N-[(1R)-3-(propan-2-ylcarbamoyl)cyclopentyl]benzamide
CID 122576366
4-(1,3-benzoxazol-2-yl)-N-[(1R,3R)-3-(ethylcarbamoyl)cyclopentyl]-N-methylbenzamide
CID 75202997
4-(1,3-benzoxazol-2-yl)-N-[(1R,3S)-3-[1-(dimethylamino)propan-2-ylcarbamoyl]cyclopentyl]-N-methylbenzamide
CID 75204237
4-(1,3-benzoxazol-2-yl)-N-[3-(dimethylcarbamoyl)cyclopentyl]-N-methylbenzamide
CID 123990017
N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
CID 144760209
N-[3-(ethylcarbamoyl)cyclopentyl]-N-methyl-4-[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]benzamide
CID 123877996
N-[3-(ethylcarbamoyl)cyclopentyl]-N-methyl-4-([1,3]oxazolo[5,4-c]pyridin-2-yl)benzamide
CID 123458357
4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide
CID 90156726
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide
CID 154652917
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide
CID 23888524

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide (CID 123989616) is 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide is CCC(C)NC(O)C1CCC(N(C)C(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide?
The InChIKey is YFNRVWGWRVHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/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/h5-12,16,19-20,23,26,29H,4,13-15H2,1-3H3.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide?
4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide has a molecular weight of 421.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide is sourced from PubChem (CID 123989616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).