N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide

C27H33FN4O4 — CID 170424733

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide
SMILESCOc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCC/N=C(/N)CF)c1ncc(C2CCCC2)o1
InChIInChI=1S/C27H33FN4O4/c1-34-22-11-5-9-18-13-20(23(35-2)14-19(18)22)26(33)32-21(10-6-12-30-25(29)15-28)27-31-16-24(36-27)17-7-3-4-8-17/h5,9,11,13-14,16-17,21H,3-4,6-8,10,12,15H2,1-2H3,(H2,29,30)(H,32,33)/t21-/m0/s1
InChIKeyYYTZQSCXWDDXCD-NRFANRHFSA-N
MW496.58 g/mol
LogP5.08
Rot. Bonds11

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide (PubChem CID 170424733) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide
PubChem CID170424733
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide
SMILESCOc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCC/N=C(/N)CF)c1ncc(C2CCCC2)o1
InChIInChI=1S/C27H33FN4O4/c1-34-22-11-5-9-18-13-20(23(35-2)14-19(18)22)26(33)32-21(10-6-12-30-25(29)15-28)27-31-16-24(36-27)17-7-3-4-8-17/h5,9,11,13-14,16-17,21H,3-4,6-8,10,12,15H2,1-2H3,(H2,29,30)(H,32,33)/t21-/m0/s1
InChIKeyYYTZQSCXWDDXCD-NRFANRHFSA-N
XLogP5.08
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide (CID 170424733) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide is COc1cc2c(OC)cccc2cc1C(=O)N[C@@H](CCC/N=C(/N)CF)c1ncc(C2CCCC2)o1.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide?
The InChIKey is YYTZQSCXWDDXCD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-34-22-11-5-9-18-13-20(23(35-2)14-19(18)22)26(33)32-21(10-6-12-30-25(29)15-28)27-31-16-24(36-27)17-7-3-4-8-17/h5,9,11,13-14,16-17,21H,3-4,6-8,10,12,15H2,1-2H3,(H2,29,30)(H,32,33)/t21-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide is sourced from PubChem (CID 170424733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).