N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide

C21H23N5O2 — CID 154652917

IUPACN-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide
SMILESN/C=C(/c1ccc(-c2nc3ccccc3o2)cc1)N(N)C1CCC(NC=O)C1
InChIInChI=1S/C21H23N5O2/c22-12-19(26(23)17-10-9-16(11-17)24-13-27)14-5-7-15(8-6-14)21-25-18-3-1-2-4-20(18)28-21/h1-8,12-13,16-17H,9-11,22-23H2,(H,24,27)/b19-12-
InChIKeyVYWQDVVOFCQBAB-UNOMPAQXSA-N
MW377.45 g/mol
LogP2.59
Rot. Bonds6

About N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide

N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide (PubChem CID 154652917) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide.

Molecular Properties

Compound NameN-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide
PubChem CID154652917
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide
SMILESN/C=C(/c1ccc(-c2nc3ccccc3o2)cc1)N(N)C1CCC(NC=O)C1
InChIInChI=1S/C21H23N5O2/c22-12-19(26(23)17-10-9-16(11-17)24-13-27)14-5-7-15(8-6-14)21-25-18-3-1-2-4-20(18)28-21/h1-8,12-13,16-17H,9-11,22-23H2,(H,24,27)/b19-12-
InChIKeyVYWQDVVOFCQBAB-UNOMPAQXSA-N
XLogP2.59
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
CID 144760209
4-(1,3-benzoxazol-2-yl)-N-[(1R,3R)-3-(ethylcarbamoyl)cyclopentyl]-N-methylbenzamide
CID 75202997
4-(1,3-benzoxazol-2-yl)-N-methylbenzamide;N-(1-hydroxy-2-methylpropan-2-yl)formamide;methylcyclopentane
CID 144627040
4-(1,3-benzoxazol-2-yl)-N-[3-(dimethylcarbamoyl)cyclopentyl]-N-methylbenzamide
CID 123990017
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-[3-[(butan-2-ylamino)-hydroxymethyl]cyclopentyl]-N-methylbenzamide
CID 123989616
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-[(1R,3S)-3-[1-(dimethylamino)propan-2-ylcarbamoyl]cyclopentyl]-N-methylbenzamide
CID 75204237
4-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]benzamide
CID 90156726
cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(2-methoxyacetyl)amino]-N-methylcyclopentane-1-carboxamide
CID 56675411
[4-(1,3-benzoxazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 50849559
N-[4-(1,3-benzoxazol-2-yl)phenyl]cyclohexanecarboxamide
CID 777186

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide?
The IUPAC name of N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide (CID 154652917) is N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide.
What is the SMILES notation for N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide?
The canonical SMILES for N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide is N/C=C(/c1ccc(-c2nc3ccccc3o2)cc1)N(N)C1CCC(NC=O)C1.
What is the InChIKey of N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide?
The InChIKey is VYWQDVVOFCQBAB-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-12-19(26(23)17-10-9-16(11-17)24-13-27)14-5-7-15(8-6-14)21-25-18-3-1-2-4-20(18)28-21/h1-8,12-13,16-17H,9-11,22-23H2,(H,24,27)/b19-12-.
What are the key properties of N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide?
N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide has a molecular weight of 377.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[amino-[(Z)-2-amino-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]amino]cyclopentyl]formamide is sourced from PubChem (CID 154652917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).